ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H27N3O4 — CID 7456957

About ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7456957) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7456957
• Molecular Formula: C20H27N3O4
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.20
• IUPAC Name: ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@H]1c1ccccc1OC
• InChI: InChI=1S/C20H27N3O4/c1-3-27-19(24)17-15(13-23-11-7-4-8-12-23)21-20(25)22-18(17)14-9-5-6-10-16(14)26-2/h5-6,9-10,18H,3-4,7-8,11-13H2,1-2H3,(H2,21,22,25)/t18-/m0/s1
• InChIKey: MRCPEALVXQVOJO-SFHVURJKSA-N
• XLogP: 2.35
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7456957) is ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@H]1c1ccccc1OC.

What is the InChIKey of ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is MRCPEALVXQVOJO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-3-27-19(24)17-15(13-23-11-7-4-8-12-23)21-20(25)22-18(17)14-9-5-6-10-16(14)26-2/h5-6,9-10,18H,3-4,7-8,11-13H2,1-2H3,(H2,21,22,25)/t18-/m0/s1.

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

ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7456957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).