2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

C23H22ClN3O — CID 10408172

IUPAC2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(COC)nc(Cl)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C23H22ClN3O/c1-3-6-21-20(23(24)27-22(26-21)15-28-2)13-16-9-11-17(12-10-16)19-8-5-4-7-18(19)14-25/h4-5,7-12H,3,6,13,15H2,1-2H3
InChIKeyQRXLNCAWOUXJPT-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.36
Rot. Bonds7

About 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 10408172) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID10408172
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(COC)nc(Cl)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C23H22ClN3O/c1-3-6-21-20(23(24)27-22(26-21)15-28-2)13-16-9-11-17(12-10-16)19-8-5-4-7-18(19)14-25/h4-5,7-12H,3,6,13,15H2,1-2H3
InChIKeyQRXLNCAWOUXJPT-UHFFFAOYSA-N
XLogP5.36
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
CID 10455208
2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
CID 139638304
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10385549
CID 88997482
CID 88997482
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655
2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
CID 10383445
2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 59469496
2-[4-[[1-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460699
2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135703306
2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 67941130

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 10408172) is 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCc1nc(COC)nc(Cl)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is QRXLNCAWOUXJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c1-3-6-21-20(23(24)27-22(26-21)15-28-2)13-16-9-11-17(12-10-16)19-8-5-4-7-18(19)14-25/h4-5,7-12H,3,6,13,15H2,1-2H3.
What are the key properties of 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 391.90 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 10408172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).