[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide

C12H10N4 — CID 116975457

IUPAC[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide
SMILESCc1ccc(-c2cnc(NC#N)nc2)cc1
InChIInChI=1S/C12H10N4/c1-9-2-4-10(5-3-9)11-6-14-12(15-7-11)16-8-13/h2-7H,1H3,(H,14,15,16)
InChIKeyDWYLOBOULHTMFA-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.35
Rot. Bonds2

About [5-(4-methylphenyl)pyrimidin-2-yl]cyanamide

[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide (PubChem CID 116975457) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is [5-(4-methylphenyl)pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide
PubChem CID116975457
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide
SMILESCc1ccc(-c2cnc(NC#N)nc2)cc1
InChIInChI=1S/C12H10N4/c1-9-2-4-10(5-3-9)11-6-14-12(15-7-11)16-8-13/h2-7H,1H3,(H,14,15,16)
InChIKeyDWYLOBOULHTMFA-UHFFFAOYSA-N
XLogP2.35
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.35
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-(4-methylphenyl)pyrimidin-2-yl]cyanamide?
The IUPAC name of [5-(4-methylphenyl)pyrimidin-2-yl]cyanamide (CID 116975457) is [5-(4-methylphenyl)pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5-(4-methylphenyl)pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5-(4-methylphenyl)pyrimidin-2-yl]cyanamide is Cc1ccc(-c2cnc(NC#N)nc2)cc1.
What is the InChIKey of [5-(4-methylphenyl)pyrimidin-2-yl]cyanamide?
The InChIKey is DWYLOBOULHTMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c1-9-2-4-10(5-3-9)11-6-14-12(15-7-11)16-8-13/h2-7H,1H3,(H,14,15,16).
What are the key properties of [5-(4-methylphenyl)pyrimidin-2-yl]cyanamide?
[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide has a molecular weight of 210.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 116975457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).