1-methyl-6-oxopyrimidine-5-carbonitrile

C6H5N3O — CID 56737778

IUPAC1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1cncc(C#N)c1=O
InChIInChI=1S/C6H5N3O/c1-9-4-8-3-5(2-7)6(9)10/h3-4H,1H3
InChIKeyAFEBWVKEOTYSTN-UHFFFAOYSA-N
MW135.13 g/mol
LogP-0.35
Rot. Bonds

About 1-methyl-6-oxopyrimidine-5-carbonitrile

1-methyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 56737778) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 1-methyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-oxopyrimidine-5-carbonitrile
PubChem CID56737778
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1cncc(C#N)c1=O
InChIInChI=1S/C6H5N3O/c1-9-4-8-3-5(2-7)6(9)10/h3-4H,1H3
InChIKeyAFEBWVKEOTYSTN-UHFFFAOYSA-N
XLogP-0.35
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-methyl-6-oxopyrimidine-5-carbonitrile (CID 56737778) is 1-methyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-methyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-methyl-6-oxopyrimidine-5-carbonitrile is Cn1cncc(C#N)c1=O.
What is the InChIKey of 1-methyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is AFEBWVKEOTYSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c1-9-4-8-3-5(2-7)6(9)10/h3-4H,1H3.
What are the key properties of 1-methyl-6-oxopyrimidine-5-carbonitrile?
1-methyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 135.13 g/mol, XLogP of -0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 56737778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).