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

C29H35FN4O4 — CID 93140534

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

ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93140534) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93140534
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)[C@H](C)C2)N(CC)C(=O)N[C@H]1c1cccc(C)c1
• InChI: InChI=1S/C29H35FN4O4/c1-5-33-24(18-32-13-14-34(20(4)17-32)27(35)22-11-8-12-23(30)16-22)25(28(36)38-6-2)26(31-29(33)37)21-10-7-9-19(3)15-21/h7-12,15-16,20,26H,5-6,13-14,17-18H2,1-4H3,(H,31,37)/t20-,26+/m1/s1
• InChIKey: RHHUKCFGVYPLAL-IBVKSMDESA-N
• XLogP: 3.88
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93140534) is ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)[C@H](C)C2)N(CC)C(=O)N[C@H]1c1cccc(C)c1.

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

The InChIKey is RHHUKCFGVYPLAL-IBVKSMDESA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-5-33-24(18-32-13-14-34(20(4)17-32)27(35)22-11-8-12-23(30)16-22)25(28(36)38-6-2)26(31-29(33)37)21-10-7-9-19(3)15-21/h7-12,15-16,20,26H,5-6,13-14,17-18H2,1-4H3,(H,31,37)/t20-,26+/m1/s1.

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

ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93140534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).