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

C22H29F3N4O3 — CID 93139110

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

ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139110) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93139110
• Molecular Formula: C22H29F3N4O3
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.22
• IUPAC Name: ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H29F3N4O3/c1-4-29-17(14-28-12-10-27(3)11-13-28)18(20(30)32-5-2)19(26-21(29)31)15-6-8-16(9-7-15)22(23,24)25/h6-9,19H,4-5,10-14H2,1-3H3,(H,26,31)/t19-/m1/s1
• InChIKey: BHYVRJHPCBIQJM-LJQANCHMSA-N
• XLogP: 2.86
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93139110) is ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1.

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

The InChIKey is BHYVRJHPCBIQJM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29F3N4O3/c1-4-29-17(14-28-12-10-27(3)11-13-28)18(20(30)32-5-2)19(26-21(29)31)15-6-8-16(9-7-15)22(23,24)25/h6-9,19H,4-5,10-14H2,1-3H3,(H,26,31)/t19-/m1/s1.

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

ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).