ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C30H35F3N4O6 — CID 98754302

About ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98754302) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98754302
• Molecular Formula: C30H35F3N4O6
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.25
• IUPAC Name: ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C30H35F3N4O6/c1-6-43-28(39)25-24(35(3)29(40)34-26(25)20-13-22(41-4)15-23(14-20)42-5)17-36-11-12-37(18(2)16-36)27(38)19-7-9-21(10-8-19)30(31,32)33/h7-10,13-15,18,26H,6,11-12,16-17H2,1-5H3,(H,34,40)/t18-,26+/m0/s1
• InChIKey: IVGAFMNLKCKSCM-HFJWLAOPSA-N
• XLogP: 4.08
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98754302) is ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1cc(OC)cc(OC)c1.

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

The InChIKey is IVGAFMNLKCKSCM-HFJWLAOPSA-N. The full InChI is InChI=1S/C30H35F3N4O6/c1-6-43-28(39)25-24(35(3)29(40)34-26(25)20-13-22(41-4)15-23(14-20)42-5)17-36-11-12-37(18(2)16-36)27(38)19-7-9-21(10-8-19)30(31,32)33/h7-10,13-15,18,26H,6,11-12,16-17H2,1-5H3,(H,34,40)/t18-,26+/m0/s1.

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

ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 604.63 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98754302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).