6-methylpyrimidine-4-carbonitrile

C6H5N3 — CID 12684335

IUPAC6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)ncn1
InChIInChI=1S/C6H5N3/c1-5-2-6(3-7)9-4-8-5/h2,4H,1H3
InChIKeyNQTRKOJHWJWPQL-UHFFFAOYSA-N
MW119.13 g/mol
LogP0.66
Rot. Bonds

About 6-methylpyrimidine-4-carbonitrile

6-methylpyrimidine-4-carbonitrile (PubChem CID 12684335) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is 6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-methylpyrimidine-4-carbonitrile
PubChem CID12684335
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)ncn1
InChIInChI=1S/C6H5N3/c1-5-2-6(3-7)9-4-8-5/h2,4H,1H3
InChIKeyNQTRKOJHWJWPQL-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 6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 6-methylpyrimidine-4-carbonitrile (CID 12684335) is 6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)ncn1.
What is the InChIKey of 6-methylpyrimidine-4-carbonitrile?
The InChIKey is NQTRKOJHWJWPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3/c1-5-2-6(3-7)9-4-8-5/h2,4H,1H3.
What are the key properties of 6-methylpyrimidine-4-carbonitrile?
6-methylpyrimidine-4-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 6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 12684335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).