2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile

C22H21N3O — CID 136613234

IUPAC2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)[nH]c(=O)c1Cc1cccc(-c2ccccc2C#N)c1
InChIInChI=1S/C22H21N3O/c1-3-7-21-20(22(26)25-15(2)24-21)13-16-8-6-10-17(12-16)19-11-5-4-9-18(19)14-23/h4-6,8-12H,3,7,13H2,1-2H3,(H,24,25,26)
InChIKeyNNAKLAVTSFOCOR-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.16
Rot. Bonds5

About 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile

2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile (PubChem CID 136613234) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
PubChem CID136613234
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)[nH]c(=O)c1Cc1cccc(-c2ccccc2C#N)c1
InChIInChI=1S/C22H21N3O/c1-3-7-21-20(22(26)25-15(2)24-21)13-16-8-6-10-17(12-16)19-11-5-4-9-18(19)14-23/h4-6,8-12H,3,7,13H2,1-2H3,(H,24,25,26)
InChIKeyNNAKLAVTSFOCOR-UHFFFAOYSA-N
XLogP4.16
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 136614714
2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile
CID 136655882
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135703306
2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 59469496
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
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-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 10473761
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655
2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460369

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile (CID 136613234) is 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile is CCCc1nc(C)[nH]c(=O)c1Cc1cccc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The InChIKey is NNAKLAVTSFOCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-3-7-21-20(22(26)25-15(2)24-21)13-16-8-6-10-17(12-16)19-11-5-4-9-18(19)14-23/h4-6,8-12H,3,7,13H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 136613234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).