2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile

C13H14N6 — CID 80908431

IUPAC2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
SMILESCc1cnc(NN)nc1Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H14N6/c1-9-8-16-13(19-15)18-12(9)17-11-4-2-10(3-5-11)6-7-14/h2-5,8H,6,15H2,1H3,(H2,16,17,18,19)
InChIKeyTWHDJPZDQJUBGS-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.88
Rot. Bonds4

About 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile

2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile (PubChem CID 80908431) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
PubChem CID80908431
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
SMILESCc1cnc(NN)nc1Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H14N6/c1-9-8-16-13(19-15)18-12(9)17-11-4-2-10(3-5-11)6-7-14/h2-5,8H,6,15H2,1H3,(H2,16,17,18,19)
InChIKeyTWHDJPZDQJUBGS-UHFFFAOYSA-N
XLogP1.88
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80927485
N-(4-ethoxyphenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80927038
2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
CID 62303544
N-(4-ethyl-3-methylphenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 114250739
3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
CID 71030809
2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile
CID 80821946
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
N-(3-bromo-5-methylphenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 107581065
N-(4-fluoro-3-methoxyphenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 114841210
N-(3-ethoxyphenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80905291
sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride
CID 173041581
2-[4-(5-amino-2-methylanilino)phenyl]acetonitrile
CID 62589616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile (CID 80908431) is 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile is Cc1cnc(NN)nc1Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile?
The InChIKey is TWHDJPZDQJUBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c1-9-8-16-13(19-15)18-12(9)17-11-4-2-10(3-5-11)6-7-14/h2-5,8H,6,15H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile?
2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile has a molecular weight of 254.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 80908431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).