(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'}

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Related Compounds

2-(diethylamino)-6-methyl-1H-pyrimidin-4-one
CID 135448147
2-Cyanoamino-4-Hydroxy-6-Methylpyrimidine
CID 135454173
2-(Dimethylamino)-6-(trifluoromethyl)pyrimidin-4(1H)-one
CID 135472882
4-Amino-2-dimethylamino-6-hydroxypyrimidine
CID 135431314
N-(4-hydroxy-6-methylpyrimidin-2-yl)acetamide
CID 135455254
2-amino-3,6-dimethylpyrimidin-4(3H)-one
CID 586932
2-Amino-3-ethyl-6-methyl-4-pyrimidinone
CID 14574215
2-Ethyl-1-(4-hydroxy-6-methyl-2-pyrimidinyl)isourea
CID 135679882
N,N-Dimethyl-N''-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
CID 135488785
2-(Dimethylamino)-6-methyl-3H-pyrimidin-4-one
CID 135627633
2-Hydrazinyl-3,6-dimethylpyrimidin-4(3H)-one
CID 33702557
1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 135587714

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).