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

C26H35FN4O4 — CID 129422741

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

ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129422741) has the molecular formula C26H35FN4O4 and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129422741
• Molecular Formula: C26H35FN4O4
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.26
• IUPAC Name: ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)C3CCC3)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccccc1F
• InChI: InChI=1S/C26H35FN4O4/c1-4-30-21(16-29-13-14-31(17(3)15-29)24(32)18-9-8-10-18)22(25(33)35-5-2)23(28-26(30)34)19-11-6-7-12-20(19)27/h6-7,11-12,17-18,23H,4-5,8-10,13-16H2,1-3H3,(H,28,34)/t17-,23-/m0/s1
• InChIKey: HBBIFJIHWJKWII-SBUREZEXSA-N
• XLogP: 3.06
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129422741) is ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)C3CCC3)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccccc1F.

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

The InChIKey is HBBIFJIHWJKWII-SBUREZEXSA-N. The full InChI is InChI=1S/C26H35FN4O4/c1-4-30-21(16-29-13-14-31(17(3)15-29)24(32)18-9-8-10-18)22(25(33)35-5-2)23(28-26(30)34)19-11-6-7-12-20(19)27/h6-7,11-12,17-18,23H,4-5,8-10,13-16H2,1-3H3,(H,28,34)/t17-,23-/m0/s1.

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

ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129422741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).