3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

C22H17N5O — CID 70318395

IUPAC3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C#N)ccc1Nc1nccc(-c2c(-c3ccccc3)noc2C)n1
InChIInChI=1S/C22H17N5O/c1-14-12-16(13-23)8-9-18(14)25-22-24-11-10-19(26-22)20-15(2)28-27-21(20)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,24,25,26)
InChIKeyIYTZSIUYCANQPJ-UHFFFAOYSA-N
MW367.41 g/mol
LogP5.03
Rot. Bonds4

About 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 70318395) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID70318395
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C#N)ccc1Nc1nccc(-c2c(-c3ccccc3)noc2C)n1
InChIInChI=1S/C22H17N5O/c1-14-12-16(13-23)8-9-18(14)25-22-24-11-10-19(26-22)20-15(2)28-27-21(20)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,24,25,26)
InChIKeyIYTZSIUYCANQPJ-UHFFFAOYSA-N
XLogP5.03
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 10112363
4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pyrimidin-2-amine
CID 166661322
4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 10090253
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103827436
N-(2,5-dimethylphenyl)-4-phenylpyrimidin-2-amine
CID 20772068
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
4-(2-bromo-4-pyridinyl)-5-methyl-3-phenyl-1,2-oxazole
CID 23435665
5-methyl-3-phenyl-4-quinolin-2-yl-1,2-oxazole
CID 22081680
N-(2,4-dimethylphenyl)-4-pyridin-2-ylpyrimidin-2-amine
CID 14347083
4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
CID 10131857
5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271001
1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 68754071

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (CID 70318395) is 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C#N)ccc1Nc1nccc(-c2c(-c3ccccc3)noc2C)n1.
What is the InChIKey of 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is IYTZSIUYCANQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-14-12-16(13-23)8-9-18(14)25-22-24-11-10-19(26-22)20-15(2)28-27-21(20)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,24,25,26).
What are the key properties of 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 367.41 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 70318395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).