3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one

C22H16F6N4O3 — CID 164529818

IUPAC3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(OC(F)(F)F)ccc1N1CN(c2ccc(=O)[nH]c2C)C(=O)c2cc(C(F)(F)F)ncc21
InChIInChI=1S/C22H16F6N4O3/c1-11-7-13(35-22(26,27)28)3-4-15(11)31-10-32(16-5-6-19(33)30-12(16)2)20(34)14-8-18(21(23,24)25)29-9-17(14)31/h3-9H,10H2,1-2H3,(H,30,33)
InChIKeyKDVYWGKDSHINDP-UHFFFAOYSA-N
MW498.38 g/mol
LogP5.06
Rot. Bonds3

About 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one

3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 164529818) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID164529818
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Name3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(OC(F)(F)F)ccc1N1CN(c2ccc(=O)[nH]c2C)C(=O)c2cc(C(F)(F)F)ncc21
InChIInChI=1S/C22H16F6N4O3/c1-11-7-13(35-22(26,27)28)3-4-15(11)31-10-32(16-5-6-19(33)30-12(16)2)20(34)14-8-18(21(23,24)25)29-9-17(14)31/h3-9H,10H2,1-2H3,(H,30,33)
InChIKeyKDVYWGKDSHINDP-UHFFFAOYSA-N
XLogP5.06
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one (CID 164529818) is 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one is Cc1cc(OC(F)(F)F)ccc1N1CN(c2ccc(=O)[nH]c2C)C(=O)c2cc(C(F)(F)F)ncc21.
What is the InChIKey of 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KDVYWGKDSHINDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c1-11-7-13(35-22(26,27)28)3-4-15(11)31-10-32(16-5-6-19(33)30-12(16)2)20(34)14-8-18(21(23,24)25)29-9-17(14)31/h3-9H,10H2,1-2H3,(H,30,33).
What are the key properties of 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one?
3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 498.38 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 164529818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).