ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C29H35ClN4O5 — CID 98625970

About ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98625970) has the molecular formula C29H35ClN4O5 and a molecular weight of 555.08 g/mol. Its IUPAC name is ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98625970
• Molecular Formula: C29H35ClN4O5
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.23
• IUPAC Name: ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(OC)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C29H35ClN4O5/c1-5-33-24(25(28(36)39-6-2)26(31-29(33)37)22-9-7-8-10-23(22)30)18-32-15-16-34(19(3)17-32)27(35)20-11-13-21(38-4)14-12-20/h7-14,19,26H,5-6,15-18H2,1-4H3,(H,31,37)/t19-,26+/m0/s1
• InChIKey: ROBYHURGCVUIOF-AFMDSPMNSA-N
• XLogP: 4.10
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98625970) is ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(OC)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1Cl.

What is the InChIKey of ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is ROBYHURGCVUIOF-AFMDSPMNSA-N. The full InChI is InChI=1S/C29H35ClN4O5/c1-5-33-24(25(28(36)39-6-2)26(31-29(33)37)22-9-7-8-10-23(22)30)18-32-15-16-34(19(3)17-32)27(35)20-11-13-21(38-4)14-12-20/h7-14,19,26H,5-6,15-18H2,1-4H3,(H,31,37)/t19-,26+/m0/s1.

What are the key properties of ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 555.08 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98625970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).