Structural Complex
Chemical ID: A1MCM
IUPAC Name: (4~{S})-4-[3-chloranyl-4-(2,2-dimethylpropoxy)phenyl]-~{N},~{N},6-trimethyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC=C[C@H](c2ccccc2)N1
InChI: InChI=1S/C10H10N2O/c13-10-11-7-6-9(12-10)8-4-2-1-3-5-8/h1-7,9H,(H2,11,12,13)/t9-/m1/s1
InChI Key: BMOVJARXJPSHIG-SECBINFHSA-N
Physiochemical Descriptor:
Formula: C19 H26 Cl N3 O3
Molecular weight: 379.881
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 26
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (4~{S})-4-[3-chloranyl-4-(2,2-dimethylpropoxy)phenyl]-~{N},~{N},6-trimethyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C19H26ClN3O3/c1-11-15(17(24)23(5)6)16(22-18(25)21-11)12-7-8-14(13(20)9-12)26-10-19(2,3)4/h7-9,16H,10H2,1-6H3,(H2,21,22,25)/t16-/m0/s1
InChIKey InChI 1.06 YEPGKQXWRUMKBO-INIZCTEOSA-N
SMILES_CANONICAL CACTVS 3.385 CN(C)C(=O)C1=C(C)NC(=O)N[C@H]1c2ccc(OCC(C)(C)C)c(Cl)c2
SMILES CACTVS 3.385 CN(C)C(=O)C1=C(C)NC(=O)N[CH]1c2ccc(OCC(C)(C)C)c(Cl)c2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)Cl)OCC(C)(C)C)C(=O)N(C)C
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(NC(=O)N1)c2ccc(c(c2)Cl)OCC(C)(C)C)C(=O)N(C)C
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