(4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide

C8H12N4 — CID 667216

IUPAC(4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide
SMILESCC1=CC(C)(C)N=C(NC#N)N1
InChIInChI=1S/C8H12N4/c1-6-4-8(2,3)12-7(11-6)10-5-9/h4H,1-3H3,(H2,10,11,12)
InChIKeyVHUWVESVKCVTPS-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.70
Rot. Bonds

About (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide

(4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide (PubChem CID 667216) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide.

Molecular Properties

Compound Name(4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide
PubChem CID667216
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name(4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide
SMILESCC1=CC(C)(C)N=C(NC#N)N1
InChIInChI=1S/C8H12N4/c1-6-4-8(2,3)12-7(11-6)10-5-9/h4H,1-3H3,(H2,10,11,12)
InChIKeyVHUWVESVKCVTPS-UHFFFAOYSA-N
XLogP0.70
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,4,6-trimethyl-1H-pyrimidin-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 (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide?
The IUPAC name of (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide (CID 667216) is (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide.
What is the SMILES notation for (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide?
The canonical SMILES for (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide is CC1=CC(C)(C)N=C(NC#N)N1.
What is the InChIKey of (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide?
The InChIKey is VHUWVESVKCVTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-6-4-8(2,3)12-7(11-6)10-5-9/h4H,1-3H3,(H2,10,11,12).
What are the key properties of (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide?
(4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide has a molecular weight of 164.21 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,6-trimethyl-1H-pyrimidin-2-yl)cyanamide is sourced from PubChem (CID 667216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).