[4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C25H24ClN7O — CID 141432826

About [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 141432826) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 141432826
• Molecular Formula: C25H24ClN7O
• Molecular Weight: 473.97 g/mol
• Exact Mass: 473.17
• IUPAC Name: [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc(-c4ccccc4Cl)cn3)CC2)c1
• InChI: InChI=1S/C25H24ClN7O/c1-18-7-8-23(33-29-9-10-30-33)21(15-18)24(34)31-11-4-12-32(14-13-31)25-27-16-19(17-28-25)20-5-2-3-6-22(20)26/h2-3,5-10,15-17H,4,11-14H2,1H3
• InChIKey: CGDWKZURWMMDKV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.97
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 141432826) is [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc(-c4ccccc4Cl)cn3)CC2)c1.

What is the InChIKey of [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is CGDWKZURWMMDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-18-7-8-23(33-29-9-10-30-33)21(15-18)24(34)31-11-4-12-32(14-13-31)25-27-16-19(17-28-25)20-5-2-3-6-22(20)26/h2-3,5-10,15-17H,4,11-14H2,1H3.

What are the key properties of [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

[4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 473.97 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 141432826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).