ISDA: 2HIW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 7MP

IUPAC Name: 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccc(-n2cc3cncnc3[nH+]c2=O)c1)c1ccccc1

InChI: InChI=1S/C19H13N5O2/c25-18(13-5-2-1-3-6-13)22-15-7-4-8-16(9-15)24-11-14-10-20-12-21-17(14)23-19(24)26/h1-12H,(H,22,25)/p+1

InChI Key: ACDGVOYFLPIFFS-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C22 H18 F3 N6 O2

Molecular weight: 455.413

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	7-amino-1-methyl-3-[2-methyl-5-({[3-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium
OpenEye OEToolkits	1.5.0	N-[3-(2-amino-8-methyl-7-oxo-pyrimido[4,5-d]pyrimidin-8-ium-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cccc(c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=C3)N)C)c(cc4)C
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N
SMILES	CACTVS	3.341	Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)NC(=O)c4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)NC(=O)c4cccc(c4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1
InChIKey	InChI	1.03	SQOIIWIQKKMCCG-UHFFFAOYSA-O

Chemical Database Mapping

Database	Reference ID
PubChem	9547982
ZINC	ZINC000016052128