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

C27H33N5O2 — CID 4246627

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

N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 4246627) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
• PubChem CID: 4246627
• Molecular Formula: C27H33N5O2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.26
• IUPAC Name: N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
• SMILES: COc1cccc(NC(=O)N2CCCN(c3nc(-c4ccccc4)nc(C)c3C(C)C)CC2)c1
• InChI: InChI=1S/C27H33N5O2/c1-19(2)24-20(3)28-25(21-10-6-5-7-11-21)30-26(24)31-14-9-15-32(17-16-31)27(33)29-22-12-8-13-23(18-22)34-4/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H,29,33)
• InChIKey: XHSTWFRZLIOEKW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide (CID 4246627) is N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide.

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

The canonical SMILES for N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide is COc1cccc(NC(=O)N2CCCN(c3nc(-c4ccccc4)nc(C)c3C(C)C)CC2)c1.

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

The InChIKey is XHSTWFRZLIOEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19(2)24-20(3)28-25(21-10-6-5-7-11-21)30-26(24)31-14-9-15-32(17-16-31)27(33)29-22-12-8-13-23(18-22)34-4/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H,29,33).

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

N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 4246627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).