N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide

C27H33N5O — CID 5169182

About N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide

N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 5169182) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
• PubChem CID: 5169182
• Molecular Formula: C27H33N5O
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.27
• IUPAC Name: N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
• SMILES: Cc1cccc(NC(=O)N2CCCN(c3nc(-c4ccccc4)nc(C)c3C(C)C)CC2)c1
• InChI: InChI=1S/C27H33N5O/c1-19(2)24-21(4)28-25(22-11-6-5-7-12-22)30-26(24)31-14-9-15-32(17-16-31)27(33)29-23-13-8-10-20(3)18-23/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H,29,33)
• InChIKey: BAKMDWSLBUJGEK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide?

The IUPAC name of N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide (CID 5169182) is N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide.

What is the SMILES notation for N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide?

The canonical SMILES for N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide is Cc1cccc(NC(=O)N2CCCN(c3nc(-c4ccccc4)nc(C)c3C(C)C)CC2)c1.

What is the InChIKey of N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide?

The InChIKey is BAKMDWSLBUJGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-19(2)24-21(4)28-25(22-11-6-5-7-12-22)30-26(24)31-14-9-15-32(17-16-31)27(33)29-23-13-8-10-20(3)18-23/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H,29,33).

What are the key properties of N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide?

N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 5169182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).