4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile

C15H10ClF3N4 — CID 118545178

IUPAC4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(Cl)ncnc3C2)cc1C(F)(F)F
InChIInChI=1S/C15H10ClF3N4/c16-14-11-3-4-23(7-13(11)21-8-22-14)10-2-1-9(6-20)12(5-10)15(17,18)19/h1-2,5,8H,3-4,7H2
InChIKeyAVBFYEPKEROZOP-UHFFFAOYSA-N
MW338.72 g/mol
LogP3.58
Rot. Bonds1

About 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile

4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 118545178) has the molecular formula C15H10ClF3N4 and a molecular weight of 338.72 g/mol. Its IUPAC name is 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID118545178
Molecular FormulaC15H10ClF3N4
Molecular Weight338.72 g/mol
Exact Mass338.05
IUPAC Name4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(Cl)ncnc3C2)cc1C(F)(F)F
InChIInChI=1S/C15H10ClF3N4/c16-14-11-3-4-23(7-13(11)21-8-22-14)10-2-1-9(6-20)12(5-10)15(17,18)19/h1-2,5,8H,3-4,7H2
InChIKeyAVBFYEPKEROZOP-UHFFFAOYSA-N
XLogP3.58
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
CID 118545144
methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 118545119
2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid
CID 118545087
4-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 59021481
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 118545147
2-amino-6-[4-cyano-3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 133331101
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile
CID 122483713
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile (CID 118545178) is 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCc3c(Cl)ncnc3C2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is AVBFYEPKEROZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4/c16-14-11-3-4-23(7-13(11)21-8-22-14)10-2-1-9(6-20)12(5-10)15(17,18)19/h1-2,5,8H,3-4,7H2.
What are the key properties of 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile?
4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 338.72 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118545178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).