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

C29H35FN4O6 — CID 98174543

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

ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98174543) has the molecular formula C29H35FN4O6 and a molecular weight of 554.62 g/mol. Its IUPAC name is ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98174543
• Molecular Formula: C29H35FN4O6
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.25
• IUPAC Name: ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C29H35FN4O6/c1-6-40-28(36)25-23(32(3)29(37)31-26(25)21-15-19(38-4)11-12-24(21)39-5)17-33-13-14-34(18(2)16-33)27(35)20-9-7-8-10-22(20)30/h7-12,15,18,26H,6,13-14,16-17H2,1-5H3,(H,31,37)/t18-,26-/m1/s1
• InChIKey: LARPFDDNTRLIEL-WXTAPIANSA-N
• XLogP: 3.20
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98174543) is ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1cc(OC)ccc1OC.

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

The InChIKey is LARPFDDNTRLIEL-WXTAPIANSA-N. The full InChI is InChI=1S/C29H35FN4O6/c1-6-40-28(36)25-23(32(3)29(37)31-26(25)21-15-19(38-4)11-12-24(21)39-5)17-33-13-14-34(18(2)16-33)27(35)20-9-7-8-10-22(20)30/h7-12,15,18,26H,6,13-14,16-17H2,1-5H3,(H,31,37)/t18-,26-/m1/s1.

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

ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98174543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).