2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile

C13H12N4 — CID 143930397

IUPAC2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
SMILESCc1nccc(Nc2cccc(CC#N)c2)n1
InChIInChI=1S/C13H12N4/c1-10-15-8-6-13(16-10)17-12-4-2-3-11(9-12)5-7-14/h2-4,6,8-9H,5H2,1H3,(H,15,16,17)
InChIKeyMEHMPISHCSVSNQ-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.59
Rot. Bonds3

About 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile

2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile (PubChem CID 143930397) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
PubChem CID143930397
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
SMILESCc1nccc(Nc2cccc(CC#N)c2)n1
InChIInChI=1S/C13H12N4/c1-10-15-8-6-13(16-10)17-12-4-2-3-11(9-12)5-7-14/h2-4,6,8-9H,5H2,1H3,(H,15,16,17)
InChIKeyMEHMPISHCSVSNQ-UHFFFAOYSA-N
XLogP2.59
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile
CID 25007119
ethane;2-methyl-N-phenylpyrimidin-4-amine
CID 90727503
2-[3-(methoxymethyl)anilino]pyridine-4-carbonitrile
CID 54965543
N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine
CID 65029159
4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid
CID 86290402
2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite
CID 158760435
4-N-(3-ethylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80761889
N-[3-(aminomethyl)phenyl]-2,6-dimethylpyrimidin-4-amine
CID 63767610
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 91342021
2-[3-(cyclobutylamino)phenyl]acetonitrile
CID 131026744
2-chloro-N-(3-methylphenyl)pyrimidin-4-amine
CID 46859551

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile (CID 143930397) is 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile is Cc1nccc(Nc2cccc(CC#N)c2)n1.
What is the InChIKey of 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile?
The InChIKey is MEHMPISHCSVSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-10-15-8-6-13(16-10)17-12-4-2-3-11(9-12)5-7-14/h2-4,6,8-9H,5H2,1H3,(H,15,16,17).
What are the key properties of 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile?
2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 143930397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).