2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

C26H26N6O — CID 66706113

IUPAC2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ncn(C)n2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H26N6O/c1-4-5-10-24-23(25(33)32(18(2)29-24)26-28-17-31(3)30-26)15-19-11-13-20(14-12-19)22-9-7-6-8-21(22)16-27/h6-9,11-14,17H,4-5,10,15H2,1-3H3
InChIKeyPULSMGKGLMBGEP-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.14
Rot. Bonds7

About 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 66706113) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID66706113
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ncn(C)n2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H26N6O/c1-4-5-10-24-23(25(33)32(18(2)29-24)26-28-17-31(3)30-26)15-19-11-13-20(14-12-19)22-9-7-6-8-21(22)16-27/h6-9,11-14,17H,4-5,10,15H2,1-3H3
InChIKeyPULSMGKGLMBGEP-UHFFFAOYSA-N
XLogP4.14
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 66706113) is 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(-c2ncn(C)n2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is PULSMGKGLMBGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-4-5-10-24-23(25(33)32(18(2)29-24)26-28-17-31(3)30-26)15-19-11-13-20(14-12-19)22-9-7-6-8-21(22)16-27/h6-9,11-14,17H,4-5,10,15H2,1-3H3.
What are the key properties of 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 438.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 66706113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).