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

C30H37FN4O4 — CID 129423028

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

ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129423028) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129423028
• Molecular Formula: C30H37FN4O4
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.28
• IUPAC Name: ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(F)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1cc(C)ccc1C
• InChI: InChI=1S/C30H37FN4O4/c1-6-34-25(18-33-14-15-35(21(5)17-33)28(36)22-10-12-23(31)13-11-22)26(29(37)39-7-2)27(32-30(34)38)24-16-19(3)8-9-20(24)4/h8-13,16,21,27H,6-7,14-15,17-18H2,1-5H3,(H,32,38)/t21-,27-/m0/s1
• InChIKey: NROYKZSDLHFLFB-IDISGSTGSA-N
• XLogP: 4.19
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129423028) is ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(F)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1cc(C)ccc1C.

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

The InChIKey is NROYKZSDLHFLFB-IDISGSTGSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-6-34-25(18-33-14-15-35(21(5)17-33)28(36)22-10-12-23(31)13-11-22)26(29(37)39-7-2)27(32-30(34)38)24-16-19(3)8-9-20(24)4/h8-13,16,21,27H,6-7,14-15,17-18H2,1-5H3,(H,32,38)/t21-,27-/m0/s1.

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

ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129423028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).