(6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile

C15H12F3N3O2 — CID 134814143

IUPAC(6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile
SMILESCC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1C#N
InChIInChI=1S/C15H12F3N3O2/c1-8-13(9(2)22)12(7-19)20-14(23)21(8)11-5-3-4-10(6-11)15(16,17)18/h3-6,12H,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyBTAVKKCALHGPKT-LBPRGKRZSA-N
MW323.27 g/mol
LogP2.99
Rot. Bonds2

About (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile

(6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile (PubChem CID 134814143) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile
PubChem CID134814143
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name(6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile
SMILESCC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1C#N
InChIInChI=1S/C15H12F3N3O2/c1-8-13(9(2)22)12(7-19)20-14(23)21(8)11-5-3-4-10(6-11)15(16,17)18/h3-6,12H,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyBTAVKKCALHGPKT-LBPRGKRZSA-N
XLogP2.99
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile?
The IUPAC name of (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile (CID 134814143) is (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile.
What is the SMILES notation for (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile?
The canonical SMILES for (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile is CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1C#N.
What is the InChIKey of (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile?
The InChIKey is BTAVKKCALHGPKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-8-13(9(2)22)12(7-19)20-14(23)21(8)11-5-3-4-10(6-11)15(16,17)18/h3-6,12H,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile?
(6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile has a molecular weight of 323.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-6-carbonitrile is sourced from PubChem (CID 134814143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).