6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile

C14H13N3 — CID 116857855

IUPAC6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile
SMILESCc1nc(C#N)cc(-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C14H13N3/c1-9-4-5-12(6-10(9)2)14-7-13(8-15)16-11(3)17-14/h4-7H,1-3H3
InChIKeyUXIUKLQUGWGOFV-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.94
Rot. Bonds1

About 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile

6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile (PubChem CID 116857855) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile
PubChem CID116857855
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile
SMILESCc1nc(C#N)cc(-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C14H13N3/c1-9-4-5-12(6-10(9)2)14-7-13(8-15)16-11(3)17-14/h4-7H,1-3H3
InChIKeyUXIUKLQUGWGOFV-UHFFFAOYSA-N
XLogP2.94
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile?
The IUPAC name of 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile (CID 116857855) is 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile is Cc1nc(C#N)cc(-c2ccc(C)c(C)c2)n1.
What is the InChIKey of 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile?
The InChIKey is UXIUKLQUGWGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-9-4-5-12(6-10(9)2)14-7-13(8-15)16-11(3)17-14/h4-7H,1-3H3.
What are the key properties of 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile?
6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile has a molecular weight of 223.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 116857855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).