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

C29H29N5O2 — CID 67009033

IUPAC2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(=O)CC2)c2ncnn12
InChIInChI=1S/C29H29N5O2/c1-2-3-8-27-26(17-20-9-11-21(12-10-20)25-7-5-4-6-22(25)18-30)28(36)33(29-31-19-32-34(27)29)23-13-15-24(35)16-14-23/h4-7,9-12,19,23H,2-3,8,13-17H2,1H3
InChIKeyUDLNHNAGKFWSJO-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.05
Rot. Bonds7

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

2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67009033) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67009033
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(=O)CC2)c2ncnn12
InChIInChI=1S/C29H29N5O2/c1-2-3-8-27-26(17-20-9-11-21(12-10-20)25-7-5-4-6-22(25)18-30)28(36)33(29-31-19-32-34(27)29)23-13-15-24(35)16-14-23/h4-7,9-12,19,23H,2-3,8,13-17H2,1H3
InChIKeyUDLNHNAGKFWSJO-UHFFFAOYSA-N
XLogP5.05
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 77166232
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-[[2-methyl-5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009038
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-[[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
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-[[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-[[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-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67010002
ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate
CID 67009358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67009033) is 2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(=O)CC2)c2ncnn12.
What is the InChIKey of 2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is UDLNHNAGKFWSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-2-3-8-27-26(17-20-9-11-21(12-10-20)25-7-5-4-6-22(25)18-30)28(36)33(29-31-19-32-34(27)29)23-13-15-24(35)16-14-23/h4-7,9-12,19,23H,2-3,8,13-17H2,1H3.
What are the key properties of 2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 479.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67009033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).