2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile

C13H12N4 — CID 116975653

IUPAC2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile
SMILESCc1ccccc1-c1cnc(NCC#N)nc1
InChIInChI=1S/C13H12N4/c1-10-4-2-3-5-12(10)11-8-16-13(17-9-11)15-7-6-14/h2-5,8-9H,7H2,1H3,(H,15,16,17)
InChIKeyCFJOBBRLRFRLHG-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.39
Rot. Bonds3

About 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile

2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile (PubChem CID 116975653) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile
PubChem CID116975653
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile
SMILESCc1ccccc1-c1cnc(NCC#N)nc1
InChIInChI=1S/C13H12N4/c1-10-4-2-3-5-12(10)11-8-16-13(17-9-11)15-7-6-14/h2-5,8-9H,7H2,1H3,(H,15,16,17)
InChIKeyCFJOBBRLRFRLHG-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile (CID 116975653) is 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile is Cc1ccccc1-c1cnc(NCC#N)nc1.
What is the InChIKey of 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile?
The InChIKey is CFJOBBRLRFRLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-10-4-2-3-5-12(10)11-8-16-13(17-9-11)15-7-6-14/h2-5,8-9H,7H2,1H3,(H,15,16,17).
What are the key properties of 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile?
2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile is sourced from PubChem (CID 116975653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).