1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one

C39H33ClN8O2 — CID 162116533

IUPAC1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one
SMILESCc1nc(Cn2c(=O)n(C3CC3)c3ccccc32)nc2ccccc12.O=c1n(Cc2nc(Cl)c3ccccc3n2)c2ccccc2n1C1CC1
InChIInChI=1S/C20H18N4O.C19H15ClN4O/c1-13-15-6-2-3-7-16(15)22-19(21-13)12-23-17-8-4-5-9-18(17)24(20(23)25)14-10-11-14;20-18-13-5-1-2-6-14(13)21-17(22-18)11-23-15-7-3-4-8-16(15)24(19(23)25)12-9-10-12/h2-9,14H,10-12H2,1H3;1-8,12H,9-11H2
InChIKeyZGVKZJPOAKIJKK-UHFFFAOYSA-N
MW681.20 g/mol
LogP7.22
Rot. Bonds6

About 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one

1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one (PubChem CID 162116533) has the molecular formula C39H33ClN8O2 and a molecular weight of 681.20 g/mol. Its IUPAC name is 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one
PubChem CID162116533
Molecular FormulaC39H33ClN8O2
Molecular Weight681.20 g/mol
Exact Mass680.24
IUPAC Name1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one
SMILESCc1nc(Cn2c(=O)n(C3CC3)c3ccccc32)nc2ccccc12.O=c1n(Cc2nc(Cl)c3ccccc3n2)c2ccccc2n1C1CC1
InChIInChI=1S/C20H18N4O.C19H15ClN4O/c1-13-15-6-2-3-7-16(15)22-19(21-13)12-23-17-8-4-5-9-18(17)24(20(23)25)14-10-11-14;20-18-13-5-1-2-6-14(13)21-17(22-18)11-23-15-7-3-4-8-16(15)24(19(23)25)12-9-10-12/h2-9,14H,10-12H2,1H3;1-8,12H,9-11H2
InChIKeyZGVKZJPOAKIJKK-UHFFFAOYSA-N
XLogP7.22
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.20
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-Indolo[3,2-b]quinoxalin-6-ylethyl-[3-[2-indolo[3,2-b]quinoxalin-6-ylethyl(dimethyl)azaniumyl]propyl]-dimethylazanium dibromide
CID 24742692
2-Indolo[3,2-b]quinoxalin-6-ylethyl-[6-[2-indolo[3,2-b]quinoxalin-6-ylethyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
CID 25178743
1-[[5-Chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
CID 123373315
2-Indolo[3,2-b]quinoxalin-6-ylethyl-[3-[2-indolo[3,2-b]quinoxalin-6-ylethyl(dimethyl)azaniumyl]propyl]-dimethylazanium
CID 24742693
2-Indolo[3,2-b]quinoxalin-6-ylethyl-[6-[2-indolo[3,2-b]quinoxalin-6-ylethyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 25178744
N,N''-1,3-phenylenebis {N'-[4-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)butyl]urea}
CID 10101783
1-[4-(4-Amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea
CID 10259691
3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 15984747
tert-butyl 4-[2-(4-chloro-2-phenyl-1H-imidazo-[4,5-c]quinolin-1-yl)ethyl]-1-piperazinecarboxylate
CID 18668755
tert-butyl 4-[2-(4-chloro-2-phenyl-1H-imidazo-[4,5-c]quinolin-1-yl)ethyl]-1-piperidinecarboxylate
CID 18668762
5-[3-(6-Oxobenzimidazolo[1,2-c]quinazolin-5-yl)propyl]benzimidazolo[1,2-c]quinazolin-6-one
CID 57746977
tert-butyl (2S)-2-[2-(4-chloro-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]pyrrolidine-1-carboxylate
CID 59038999

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one?
The IUPAC name of 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one (CID 162116533) is 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one.
What is the SMILES notation for 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one?
The canonical SMILES for 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one is Cc1nc(Cn2c(=O)n(C3CC3)c3ccccc32)nc2ccccc12.O=c1n(Cc2nc(Cl)c3ccccc3n2)c2ccccc2n1C1CC1.
What is the InChIKey of 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one?
The InChIKey is ZGVKZJPOAKIJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O.C19H15ClN4O/c1-13-15-6-2-3-7-16(15)22-19(21-13)12-23-17-8-4-5-9-18(17)24(20(23)25)14-10-11-14;20-18-13-5-1-2-6-14(13)21-17(22-18)11-23-15-7-3-4-8-16(15)24(19(23)25)12-9-10-12/h2-9,14H,10-12H2,1H3;1-8,12H,9-11H2.
What are the key properties of 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one?
1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one has a molecular weight of 681.20 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloroquinazolin-2-yl)methyl]-3-cyclopropylbenzimidazol-2-one;1-cyclopropyl-3-[(4-methylquinazolin-2-yl)methyl]benzimidazol-2-one is sourced from PubChem (CID 162116533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).