(3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C26H29BrN4O — CID 1030311

About (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

(3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 1030311) has the molecular formula C26H29BrN4O and a molecular weight of 493.45 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 1030311
• Molecular Formula: C26H29BrN4O
• Molecular Weight: 493.45 g/mol
• Exact Mass: 492.15
• IUPAC Name: (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
• SMILES: Cc1nc(-c2ccccc2)nc(N2CCCN(C(=O)c3cccc(Br)c3)CC2)c1C(C)C
• InChI: InChI=1S/C26H29BrN4O/c1-18(2)23-19(3)28-24(20-9-5-4-6-10-20)29-25(23)30-13-8-14-31(16-15-30)26(32)21-11-7-12-22(27)17-21/h4-7,9-12,17-18H,8,13-16H2,1-3H3
• InChIKey: MMAZNNUCXIXUMR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 1030311) is (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is Cc1nc(-c2ccccc2)nc(N2CCCN(C(=O)c3cccc(Br)c3)CC2)c1C(C)C.

What is the InChIKey of (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?

The InChIKey is MMAZNNUCXIXUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O/c1-18(2)23-19(3)28-24(20-9-5-4-6-10-20)29-25(23)30-13-8-14-31(16-15-30)26(32)21-11-7-12-22(27)17-21/h4-7,9-12,17-18H,8,13-16H2,1-3H3.

What are the key properties of (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?

(3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 493.45 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 1030311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).