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

C27H31F3N4O5S — CID 99728838

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

ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 99728838) has the molecular formula C27H31F3N4O5S and a molecular weight of 580.63 g/mol. Its IUPAC name is ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 99728838
• Molecular Formula: C27H31F3N4O5S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.20
• IUPAC Name: ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H31F3N4O5S/c1-4-39-25(35)23-22(32(3)26(36)31-24(23)20-12-8-9-13-21(20)27(28,29)30)17-33-14-15-34(18(2)16-33)40(37,38)19-10-6-5-7-11-19/h5-13,18,24H,4,14-17H2,1-3H3,(H,31,36)/t18-,24+/m0/s1
• InChIKey: NVLOCTGKGXZKNC-MHECFPHRSA-N
• XLogP: 3.61
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 99728838) is ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1ccccc1C(F)(F)F.

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

The InChIKey is NVLOCTGKGXZKNC-MHECFPHRSA-N. The full InChI is InChI=1S/C27H31F3N4O5S/c1-4-39-25(35)23-22(32(3)26(36)31-24(23)20-12-8-9-13-21(20)27(28,29)30)17-33-14-15-34(18(2)16-33)40(37,38)19-10-6-5-7-11-19/h5-13,18,24H,4,14-17H2,1-3H3,(H,31,36)/t18-,24+/m0/s1.

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

ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 580.63 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 99728838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).