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

C21H29N3O4 — CID 95184553

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

methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184553) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95184553
• Molecular Formula: C21H29N3O4
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.22
• IUPAC Name: methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCCCCC2)=C1C(=O)OC
• InChI: InChI=1S/C21H29N3O4/c1-3-28-17-11-7-6-10-15(17)19-18(20(25)27-2)16(22-21(26)23-19)14-24-12-8-4-5-9-13-24/h6-7,10-11,19H,3-5,8-9,12-14H2,1-2H3,(H2,22,23,26)/t19-/m0/s1
• InChIKey: OEBXDTSKGLALLT-IBGZPJMESA-N
• XLogP: 2.74
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184553) is methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCCCCC2)=C1C(=O)OC.

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

The InChIKey is OEBXDTSKGLALLT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-28-17-11-7-6-10-15(17)19-18(20(25)27-2)16(22-21(26)23-19)14-24-12-8-4-5-9-13-24/h6-7,10-11,19H,3-5,8-9,12-14H2,1-2H3,(H2,22,23,26)/t19-/m0/s1.

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

methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).