4-methylpyrimidine-2-carbonitrile

C6H5N3 — CID 12684324

IUPAC4-methylpyrimidine-2-carbonitrile
SMILESCc1ccnc(C#N)n1
InChIInChI=1S/C6H5N3/c1-5-2-3-8-6(4-7)9-5/h2-3H,1H3
InChIKeyXXQWGLMZNGIYQY-UHFFFAOYSA-N
MW119.13 g/mol
LogP0.66
Rot. Bonds

About 4-methylpyrimidine-2-carbonitrile

4-methylpyrimidine-2-carbonitrile (PubChem CID 12684324) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is 4-methylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-methylpyrimidine-2-carbonitrile
PubChem CID12684324
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name4-methylpyrimidine-2-carbonitrile
SMILESCc1ccnc(C#N)n1
InChIInChI=1S/C6H5N3/c1-5-2-3-8-6(4-7)9-5/h2-3H,1H3
InChIKeyXXQWGLMZNGIYQY-UHFFFAOYSA-N
XLogP0.66
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylpyrimidine-2-carbonitrile?
The IUPAC name of 4-methylpyrimidine-2-carbonitrile (CID 12684324) is 4-methylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-methylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-methylpyrimidine-2-carbonitrile is Cc1ccnc(C#N)n1.
What is the InChIKey of 4-methylpyrimidine-2-carbonitrile?
The InChIKey is XXQWGLMZNGIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3/c1-5-2-3-8-6(4-7)9-5/h2-3H,1H3.
What are the key properties of 4-methylpyrimidine-2-carbonitrile?
4-methylpyrimidine-2-carbonitrile has a molecular weight of 119.13 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyrimidine-2-carbonitrile is sourced from PubChem (CID 12684324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).