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

C28H32F2N4O4 — CID 93139613

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

ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139613) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93139613
• Molecular Formula: C28H32F2N4O4
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.24
• IUPAC Name: ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C28H32F2N4O4/c1-4-33-23(17-32-13-14-34(18(3)16-32)26(35)21-11-6-7-12-22(21)30)24(27(36)38-5-2)25(31-28(33)37)19-9-8-10-20(29)15-19/h6-12,15,18,25H,4-5,13-14,16-17H2,1-3H3,(H,31,37)/t18-,25-/m1/s1
• InChIKey: BXXCVQFILWJTSC-IQGLISFBSA-N
• XLogP: 3.71
• 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	526.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139613) is ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1cccc(F)c1.

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

The InChIKey is BXXCVQFILWJTSC-IQGLISFBSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-4-33-23(17-32-13-14-34(18(3)16-32)26(35)21-11-6-7-12-22(21)30)24(27(36)38-5-2)25(31-28(33)37)19-9-8-10-20(29)15-19/h6-12,15,18,25H,4-5,13-14,16-17H2,1-3H3,(H,31,37)/t18-,25-/m1/s1.

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

ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 526.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).