4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile

C15H11F3N4O — CID 136949222

IUPAC4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3nc[nH]c(=O)c3C2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)12-5-10(2-1-9(12)6-19)22-4-3-13-11(7-22)14(23)21-8-20-13/h1-2,5,8H,3-4,7H2,(H,20,21,23)
InChIKeyUQZYFJLTBYUNRP-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.22
Rot. Bonds1

About 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile

4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 136949222) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID136949222
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3nc[nH]c(=O)c3C2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)12-5-10(2-1-9(12)6-19)22-4-3-13-11(7-22)14(23)21-8-20-13/h1-2,5,8H,3-4,7H2,(H,20,21,23)
InChIKeyUQZYFJLTBYUNRP-UHFFFAOYSA-N
XLogP2.22
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 134250147
n-[3-(5-Cyano-6-hydroxypyrimidin-4-yl)phenyl]{[4-(trifluoromethyl)phenyl]amino}carboxamide
CID 136335249
6-oxo-4-[3-[4-(trifluoromethyl)anilino]phenyl]-1H-pyrimidine-5-carbonitrile
CID 136384475
4-(4-Hydroxy-5,6-dihydropyrido[3,4-d]pyrimidin-7(8H)-yl)-2-(trifluoromethyl)benzonitrile
CID 136949221
2-(Fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile
CID 137155289
7-[4-Isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 140734950
5-Fluoro-2-methyl-4-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 141951828
N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide
CID 145152807
3-[4-Cyano-3-(trifluoromethyl)anilino]propanamide
CID 43553729
N-[4-methyl-3-(trifluoromethyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 51337472
8-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 60551053
3-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61863813

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile (CID 136949222) is 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCc3nc[nH]c(=O)c3C2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is UQZYFJLTBYUNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c16-15(17,18)12-5-10(2-1-9(12)6-19)22-4-3-13-11(7-22)14(23)21-8-20-13/h1-2,5,8H,3-4,7H2,(H,20,21,23).
What are the key properties of 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile?
4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 320.27 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 136949222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).