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

C26H38FN5O4 — CID 129423089

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

ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129423089) has the molecular formula C26H38FN5O4 and a molecular weight of 503.62 g/mol. Its IUPAC name is ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129423089
• Molecular Formula: C26H38FN5O4
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.29
• IUPAC Name: ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C26H38FN5O4/c1-7-31-20(16-30-13-14-32(17(3)15-30)25(35)29-26(4,5)6)21(23(33)36-8-2)22(28-24(31)34)18-9-11-19(27)12-10-18/h9-12,17,22H,7-8,13-16H2,1-6H3,(H,28,34)(H,29,35)/t17-,22-/m0/s1
• InChIKey: PCSSSLNCHIHFQT-JTSKRJEESA-N
• XLogP: 3.24
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129423089) is ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1.

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

The InChIKey is PCSSSLNCHIHFQT-JTSKRJEESA-N. The full InChI is InChI=1S/C26H38FN5O4/c1-7-31-20(16-30-13-14-32(17(3)15-30)25(35)29-26(4,5)6)21(23(33)36-8-2)22(28-24(31)34)18-9-11-19(27)12-10-18/h9-12,17,22H,7-8,13-16H2,1-6H3,(H,28,34)(H,29,35)/t17-,22-/m0/s1.

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

ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129423089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).