2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile

C11H6ClFN4 — CID 107543559

IUPAC2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H6ClFN4/c12-9-5-7(1-2-10(9)13)16-11-15-4-3-8(6-14)17-11/h1-5H,(H,15,16,17)
InChIKeyBLJDBRRHHRXECA-UHFFFAOYSA-N
MW248.65 g/mol
LogP2.88
Rot. Bonds2

About 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile

2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile (PubChem CID 107543559) has the molecular formula C11H6ClFN4 and a molecular weight of 248.65 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
PubChem CID107543559
Molecular FormulaC11H6ClFN4
Molecular Weight248.65 g/mol
Exact Mass248.03
IUPAC Name2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H6ClFN4/c12-9-5-7(1-2-10(9)13)16-11-15-4-3-8(6-14)17-11/h1-5H,(H,15,16,17)
InChIKeyBLJDBRRHHRXECA-UHFFFAOYSA-N
XLogP2.88
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.65
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile
CID 107545386
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546513
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109317340
2-(3-chloro-4-fluoroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide
CID 109317339
2-anilinopyrimidine-4-carbonitrile
CID 19392543
2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile
CID 107544923
2-(2,6-dichloroanilino)pyrimidine-4-carbonitrile
CID 107544709
6-(3-chloro-4-fluoroanilino)pyridazine-3-carbonitrile
CID 163350395
N-(3-chloro-4-fluorophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884544
4-N-(3-chloro-4-fluorophenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112904153
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile (CID 107543559) is 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile is N#Cc1ccnc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile?
The InChIKey is BLJDBRRHHRXECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN4/c12-9-5-7(1-2-10(9)13)16-11-15-4-3-8(6-14)17-11/h1-5H,(H,15,16,17).
What are the key properties of 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile?
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile has a molecular weight of 248.65 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107543559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).