2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile

C14H13N3 — CID 116900946

IUPAC2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile
SMILESCc1ccc(-c2ccnc(CC#N)n2)cc1C
InChIInChI=1S/C14H13N3/c1-10-3-4-12(9-11(10)2)13-6-8-16-14(17-13)5-7-15/h3-4,6,8-9H,5H2,1-2H3
InChIKeyZQGMQQSVYUJAEJ-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.83
Rot. Bonds2

About 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile

2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile (PubChem CID 116900946) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile
PubChem CID116900946
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile
SMILESCc1ccc(-c2ccnc(CC#N)n2)cc1C
InChIInChI=1S/C14H13N3/c1-10-3-4-12(9-11(10)2)13-6-8-16-14(17-13)5-7-15/h3-4,6,8-9H,5H2,1-2H3
InChIKeyZQGMQQSVYUJAEJ-UHFFFAOYSA-N
XLogP2.83
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
CID 116901038
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
CID 116900984
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]ethanol
CID 116899537
2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900943
2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile
CID 116901030
[4-(3,4-dimethylphenyl)pyrimidin-2-yl]hydrazine
CID 95915885
2-[4-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]-N-methylethanamine
CID 116897750
2-[4-methyl-6-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]acetonitrile
CID 116895055
2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine
CID 116899332
2-(azetidin-3-yl)-4-(3,4-dimethylphenyl)pyrimidine
CID 116898684
2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile
CID 130296755

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile (CID 116900946) is 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile is Cc1ccc(-c2ccnc(CC#N)n2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is ZQGMQQSVYUJAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-10-3-4-12(9-11(10)2)13-6-8-16-14(17-13)5-7-15/h3-4,6,8-9H,5H2,1-2H3.
What are the key properties of 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile?
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 223.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 116900946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).