4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile

C12H8F2N4 — CID 112755031

IUPAC4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(Nc2cc(F)ccc2F)n1
InChIInChI=1S/C12H8F2N4/c1-7-16-6-8(5-15)12(17-7)18-11-4-9(13)2-3-10(11)14/h2-4,6H,1H3,(H,16,17,18)
InChIKeyWBEFJQIHZSLHEO-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.68
Rot. Bonds2

About 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile

4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile (PubChem CID 112755031) has the molecular formula C12H8F2N4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile
PubChem CID112755031
Molecular FormulaC12H8F2N4
Molecular Weight246.22 g/mol
Exact Mass246.07
IUPAC Name4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(Nc2cc(F)ccc2F)n1
InChIInChI=1S/C12H8F2N4/c1-7-16-6-8(5-15)12(17-7)18-11-4-9(13)2-3-10(11)14/h2-4,6H,1H3,(H,16,17,18)
InChIKeyWBEFJQIHZSLHEO-UHFFFAOYSA-N
XLogP2.68
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-difluoroanilino)-4-methylbenzonitrile
CID 62303625
2-(2-cyano-4-fluoroanilino)-6-methylpyridine-3-carbonitrile
CID 82016543
N-(2,5-difluorophenyl)-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 80921030
6-chloro-N-(2,5-difluorophenyl)-2,5-dimethylpyrimidin-4-amine
CID 63733892
4-(2,5-difluoroanilino)-3-methylbenzonitrile
CID 54934561
2-[2-fluoro-5-(trifluoromethyl)anilino]-6-methylpyridine-3-carbonitrile
CID 63037715
2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile
CID 167654468
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
3-amino-2-(5-fluoro-2-methylanilino)pyridine-4-carbonitrile
CID 82816959
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82016257
5-amino-6-(2-cyano-4-fluoroanilino)pyridine-3-carbonitrile
CID 103468902
N-(2,5-difluorophenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 80920264

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile (CID 112755031) is 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile is Cc1ncc(C#N)c(Nc2cc(F)ccc2F)n1.
What is the InChIKey of 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile?
The InChIKey is WBEFJQIHZSLHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4/c1-7-16-6-8(5-15)12(17-7)18-11-4-9(13)2-3-10(11)14/h2-4,6H,1H3,(H,16,17,18).
What are the key properties of 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile?
4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile has a molecular weight of 246.22 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoroanilino)-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 112755031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).