[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone

C30H29ClN4O — CID 4204225

IUPAC[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
SMILESCc1nc(-c2ccccc2)nc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C30H29ClN4O/c1-22-27(21-23-9-4-2-5-10-23)29(33-28(32-22)24-11-6-3-7-12-24)34-17-8-18-35(20-19-34)30(36)25-13-15-26(31)16-14-25/h2-7,9-16H,8,17-21H2,1H3
InChIKeyCPELLNOUSQNEAI-UHFFFAOYSA-N
MW497.04 g/mol
LogP6.05
Rot. Bonds5

About [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone

[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone (PubChem CID 4204225) has the molecular formula C30H29ClN4O and a molecular weight of 497.04 g/mol. Its IUPAC name is [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
PubChem CID4204225
Molecular FormulaC30H29ClN4O
Molecular Weight497.04 g/mol
Exact Mass496.20
IUPAC Name[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
SMILESCc1nc(-c2ccccc2)nc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C30H29ClN4O/c1-22-27(21-23-9-4-2-5-10-23)29(33-28(32-22)24-11-6-3-7-12-24)34-17-8-18-35(20-19-34)30(36)25-13-15-26(31)16-14-25/h2-7,9-16H,8,17-21H2,1H3
InChIKeyCPELLNOUSQNEAI-UHFFFAOYSA-N
XLogP6.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42665262
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46131663
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42775146
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane
CID 42774947
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone (CID 4204225) is [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone is Cc1nc(-c2ccccc2)nc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c1Cc1ccccc1.
What is the InChIKey of [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is CPELLNOUSQNEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O/c1-22-27(21-23-9-4-2-5-10-23)29(33-28(32-22)24-11-6-3-7-12-24)34-17-8-18-35(20-19-34)30(36)25-13-15-26(31)16-14-25/h2-7,9-16H,8,17-21H2,1H3.
What are the key properties of [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone?
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 497.04 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 4204225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).