methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H29N3O3 — CID 9430081

About methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9430081) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 9430081
• Molecular Formula: C21H29N3O3
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.22
• IUPAC Name: methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@@H]1c1cc(C)ccc1C
• InChI: InChI=1S/C21H29N3O3/c1-14-8-9-15(2)16(12-14)19-18(20(25)27-3)17(22-21(26)23-19)13-24-10-6-4-5-7-11-24/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/t19-/m1/s1
• InChIKey: NYZIYAWFNPFJNT-LJQANCHMSA-N
• XLogP: 2.96
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9430081) is methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@@H]1c1cc(C)ccc1C.

What is the InChIKey of methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is NYZIYAWFNPFJNT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14-8-9-15(2)16(12-14)19-18(20(25)27-3)17(22-21(26)23-19)13-24-10-6-4-5-7-11-24/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/t19-/m1/s1.

What are the key properties of methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9430081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).