2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C29H31N5O2 — CID 77166232

IUPAC2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CC(C)OC(C)C2)c2ncnn12
InChIInChI=1S/C29H31N5O2/c1-4-7-27-26(16-21-10-12-22(13-11-21)25-9-6-5-8-23(25)17-30)28(35)33(29-31-18-32-34(27)29)24-14-19(2)36-20(3)15-24/h5-6,8-13,18-20,24H,4,7,14-16H2,1-3H3
InChIKeyYXMVVXFIESJYAH-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.10
Rot. Bonds6

About 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 77166232) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID77166232
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CC(C)OC(C)C2)c2ncnn12
InChIInChI=1S/C29H31N5O2/c1-4-7-27-26(16-21-10-12-22(13-11-21)25-9-6-5-8-23(25)17-30)28(35)33(29-31-18-32-34(27)29)24-14-19(2)36-20(3)15-24/h5-6,8-13,18-20,24H,4,7,14-16H2,1-3H3
InChIKeyYXMVVXFIESJYAH-UHFFFAOYSA-N
XLogP5.10
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]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

propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate
CID 67009019
2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009033
2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009863
2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009211
2-[4-[[7-butyl-4-(4-methoxycyclohexyl)-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009556
2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009709
2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 86644044
2-[4-[[4-[4-[1-(1-acetylcyclobutyl)ethoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009132
2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67008982
2-[4-[[2-methyl-5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009038
3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136642717
[2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate
CID 67009234

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 77166232) is 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CC(C)OC(C)C2)c2ncnn12.
What is the InChIKey of 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is YXMVVXFIESJYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-4-7-27-26(16-21-10-12-22(13-11-21)25-9-6-5-8-23(25)17-30)28(35)33(29-31-18-32-34(27)29)24-14-19(2)36-20(3)15-24/h5-6,8-13,18-20,24H,4,7,14-16H2,1-3H3.
What are the key properties of 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 481.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 77166232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).