1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide

C7H6N4O — CID 139520373

IUPAC1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1cc(=O)n(C)cn1
InChIInChI=1S/C7H6N4O/c1-11-4-10-6(2-7(11)12)5(9)3-8/h2,4,9H,1H3/b9-5+
InChIKeyCONWVOTVMKHOCS-WEVVVXLNSA-N
MW162.15 g/mol
LogP-0.33
Rot. Bonds1

About 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide

1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide (PubChem CID 139520373) has the molecular formula C7H6N4O and a molecular weight of 162.15 g/mol. Its IUPAC name is 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide.

Molecular Properties

Compound Name1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide
PubChem CID139520373
Molecular FormulaC7H6N4O
Molecular Weight162.15 g/mol
Exact Mass162.05
IUPAC Name1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1cc(=O)n(C)cn1
InChIInChI=1S/C7H6N4O/c1-11-4-10-6(2-7(11)12)5(9)3-8/h2,4,9H,1H3/b9-5+
InChIKeyCONWVOTVMKHOCS-WEVVVXLNSA-N
XLogP-0.33
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide?
The IUPAC name of 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide (CID 139520373) is 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide.
What is the SMILES notation for 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide?
The canonical SMILES for 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide is [H]/N=C(\C#N)c1cc(=O)n(C)cn1.
What is the InChIKey of 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide?
The InChIKey is CONWVOTVMKHOCS-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H6N4O/c1-11-4-10-6(2-7(11)12)5(9)3-8/h2,4,9H,1H3/b9-5+.
What are the key properties of 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide?
1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide has a molecular weight of 162.15 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxopyrimidine-4-carboximidoyl cyanide is sourced from PubChem (CID 139520373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).