3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one

C30H33Cl2N5O — CID 87888282

IUPAC3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one
SMILESCc1cc(C2(C(c3nc4cc(Cl)ccc4c(=O)n3Cc3ccccc3)C(C)C)NCC(C)(C)N2)cc(Cl)n1
InChIInChI=1S/C30H33Cl2N5O/c1-18(2)26(30(33-17-29(4,5)36-30)21-13-19(3)34-25(32)14-21)27-35-24-15-22(31)11-12-23(24)28(38)37(27)16-20-9-7-6-8-10-20/h6-15,18,26,33,36H,16-17H2,1-5H3
InChIKeyJVAPVKDNWVWTAV-UHFFFAOYSA-N
MW550.53 g/mol
LogP6.02
Rot. Bonds6

About 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one

3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one (PubChem CID 87888282) has the molecular formula C30H33Cl2N5O and a molecular weight of 550.53 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one
PubChem CID87888282
Molecular FormulaC30H33Cl2N5O
Molecular Weight550.53 g/mol
Exact Mass549.21
IUPAC Name3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one
SMILESCc1cc(C2(C(c3nc4cc(Cl)ccc4c(=O)n3Cc3ccccc3)C(C)C)NCC(C)(C)N2)cc(Cl)n1
InChIInChI=1S/C30H33Cl2N5O/c1-18(2)26(30(33-17-29(4,5)36-30)21-13-19(3)34-25(32)14-21)27-35-24-15-22(31)11-12-23(24)28(38)37(27)16-20-9-7-6-8-10-20/h6-15,18,26,33,36H,16-17H2,1-5H3
InChIKeyJVAPVKDNWVWTAV-UHFFFAOYSA-N
XLogP6.02
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-Chlororutaecarpine
CID 135492463
N-(7-Chloro-4-oxo-1-phenyl-1,4-dihydro-quinolin-3-ylmethyl)-6-pyrrolidin-1-yl-nicotin-amide
CID 71208846
6-chloro-N-[3-[4-[(5R)-3-(cyclohexylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 72711741
6-chloro-N-[(3S)-3-[4-[(5R)-3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 72714079
N-(2,6-Dichloro-4-pyridinyl)-Na(2)-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea
CID 9933837
3-Chloro-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557495
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
CID 18362979
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one
CID 18362993
3-(2-chlorophenyl)-2-[(E)-2-[6-(ethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
CID 18363019
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278720
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1-ethyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278722
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 45278725

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one (CID 87888282) is 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one is Cc1cc(C2(C(c3nc4cc(Cl)ccc4c(=O)n3Cc3ccccc3)C(C)C)NCC(C)(C)N2)cc(Cl)n1.
What is the InChIKey of 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one?
The InChIKey is JVAPVKDNWVWTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O/c1-18(2)26(30(33-17-29(4,5)36-30)21-13-19(3)34-25(32)14-21)27-35-24-15-22(31)11-12-23(24)28(38)37(27)16-20-9-7-6-8-10-20/h6-15,18,26,33,36H,16-17H2,1-5H3.
What are the key properties of 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one?
3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one has a molecular weight of 550.53 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one is sourced from PubChem (CID 87888282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).