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

C24H33FN4O4 — CID 93139435

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

ethyl (6R)-3-ethyl-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139435) has the molecular formula C24H33FN4O4 and a molecular weight of 460.55 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-ethyl-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93139435
• Molecular Formula: C24H33FN4O4
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.25
• IUPAC Name: ethyl (6R)-3-ethyl-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@H](C)C2)N(CC)C(=O)N[C@H]1c1ccccc1F
• InChI: InChI=1S/C24H33FN4O4/c1-5-20(30)29-13-12-27(14-16(29)4)15-19-21(23(31)33-7-3)22(26-24(32)28(19)6-2)17-10-8-9-11-18(17)25/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,26,32)/t16-,22+/m1/s1
• InChIKey: DDVNMOMZQFSEAA-ZHRRBRCNSA-N
• XLogP: 2.67
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-3-ethyl-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139435) is ethyl (6R)-3-ethyl-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-3-ethyl-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@H](C)C2)N(CC)C(=O)N[C@H]1c1ccccc1F.

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

The InChIKey is DDVNMOMZQFSEAA-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H33FN4O4/c1-5-20(30)29-13-12-27(14-16(29)4)15-19-21(23(31)33-7-3)22(26-24(32)28(19)6-2)17-10-8-9-11-18(17)25/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,26,32)/t16-,22+/m1/s1.

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

ethyl (6R)-3-ethyl-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 2.67, 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-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).