(1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide

C7H8N4O — CID 140972439

IUPAC(1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide
SMILESCc1cc(=O)n(C)c(NC#N)n1
InChIInChI=1S/C7H8N4O/c1-5-3-6(12)11(2)7(10-5)9-4-8/h3H,1-2H3,(H,9,10)
InChIKeyPUNCCEGHSYIKNX-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.02
Rot. Bonds1

About (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide

(1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide (PubChem CID 140972439) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide.

Molecular Properties

Compound Name(1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide
PubChem CID140972439
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name(1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide
SMILESCc1cc(=O)n(C)c(NC#N)n1
InChIInChI=1S/C7H8N4O/c1-5-3-6(12)11(2)7(10-5)9-4-8/h3H,1-2H3,(H,9,10)
InChIKeyPUNCCEGHSYIKNX-UHFFFAOYSA-N
XLogP-0.02
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide?
The IUPAC name of (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide (CID 140972439) is (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide.
What is the SMILES notation for (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide?
The canonical SMILES for (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide is Cc1cc(=O)n(C)c(NC#N)n1.
What is the InChIKey of (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide?
The InChIKey is PUNCCEGHSYIKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-5-3-6(12)11(2)7(10-5)9-4-8/h3H,1-2H3,(H,9,10).
What are the key properties of (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide?
(1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide has a molecular weight of 164.17 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide is sourced from PubChem (CID 140972439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).