[5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide

C13H12N4 — CID 116975461

IUPAC[5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide
SMILESCc1ccc(-c2cnc(NC#N)nc2)cc1C
InChIInChI=1S/C13H12N4/c1-9-3-4-11(5-10(9)2)12-6-15-13(16-7-12)17-8-14/h3-7H,1-2H3,(H,15,16,17)
InChIKeyWBVCSMJEORRRNE-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.65
Rot. Bonds2

About [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide

[5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide (PubChem CID 116975461) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide
PubChem CID116975461
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name[5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide
SMILESCc1ccc(-c2cnc(NC#N)nc2)cc1C
InChIInChI=1S/C13H12N4/c1-9-3-4-11(5-10(9)2)12-6-15-13(16-7-12)17-8-14/h3-7H,1-2H3,(H,15,16,17)
InChIKeyWBVCSMJEORRRNE-UHFFFAOYSA-N
XLogP2.65
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
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 [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide?
The IUPAC name of [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide (CID 116975461) is [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide is Cc1ccc(-c2cnc(NC#N)nc2)cc1C.
What is the InChIKey of [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide?
The InChIKey is WBVCSMJEORRRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-9-3-4-11(5-10(9)2)12-6-15-13(16-7-12)17-8-14/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide?
[5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide has a molecular weight of 224.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 116975461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).