methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide

C13H12N4 — CID 116977880

IUPACmethyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide
SMILESCc1cccc(-c2cnc(N(C)C#N)nc2)c1
InChIInChI=1S/C13H12N4/c1-10-4-3-5-11(6-10)12-7-15-13(16-8-12)17(2)9-14/h3-8H,1-2H3
InChIKeyFNNQJLSPQKSDGS-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.37
Rot. Bonds2

About methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide

methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide (PubChem CID 116977880) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Namemethyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide
PubChem CID116977880
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Namemethyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide
SMILESCc1cccc(-c2cnc(N(C)C#N)nc2)c1
InChIInChI=1S/C13H12N4/c1-10-4-3-5-11(6-10)12-7-15-13(16-8-12)17(2)9-14/h3-8H,1-2H3
InChIKeyFNNQJLSPQKSDGS-UHFFFAOYSA-N
XLogP2.37
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide?
The IUPAC name of methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide (CID 116977880) is methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide.
What is the SMILES notation for methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide?
The canonical SMILES for methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide is Cc1cccc(-c2cnc(N(C)C#N)nc2)c1.
What is the InChIKey of methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide?
The InChIKey is FNNQJLSPQKSDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-10-4-3-5-11(6-10)12-7-15-13(16-8-12)17(2)9-14/h3-8H,1-2H3.
What are the key properties of methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide?
methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide has a molecular weight of 224.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 116977880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).