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

C12H7Cl2N3 — CID 116901038

IUPAC2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nccc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H7Cl2N3/c13-9-2-1-8(7-10(9)14)11-4-6-16-12(17-11)3-5-15/h1-2,4,6-7H,3H2
InChIKeyXMSLSCHLWARKAX-UHFFFAOYSA-N
MW264.12 g/mol
LogP3.52
Rot. Bonds2

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

2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile (PubChem CID 116901038) has the molecular formula C12H7Cl2N3 and a molecular weight of 264.12 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
PubChem CID116901038
Molecular FormulaC12H7Cl2N3
Molecular Weight264.12 g/mol
Exact Mass263.00
IUPAC Name2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nccc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H7Cl2N3/c13-9-2-1-8(7-10(9)14)11-4-6-16-12(17-11)3-5-15/h1-2,4,6-7H,3H2
InChIKeyXMSLSCHLWARKAX-UHFFFAOYSA-N
XLogP3.52
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900946
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
CID 116900984
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
4-(3,4-dichlorophenyl)-2-(2-methylpropyl)pyrimidine
CID 71282614
2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900943
2-[2,6-bis(3,4-dichlorophenyl)-3-pyridinyl]acetonitrile
CID 133094362
2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile
CID 116901030
2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol
CID 116900458
1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone
CID 116901514
3-[4-(2,3-dihydro-1H-inden-5-yl)pyrimidin-2-yl]propanenitrile
CID 116901099
3-[4-(4-fluorophenyl)pyrimidin-2-yl]propanenitrile
CID 116901086
2-[5-amino-6-(3,4-dichlorophenyl)-2-pyridinyl]acetonitrile
CID 133094408

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile (CID 116901038) is 2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile is N#CCc1nccc(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is XMSLSCHLWARKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3/c13-9-2-1-8(7-10(9)14)11-4-6-16-12(17-11)3-5-15/h1-2,4,6-7H,3H2.
What are the key properties of 2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile?
2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 264.12 g/mol, XLogP of 3.52, 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-dichlorophenyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 116901038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).