3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile

C11H5Cl2FN4 — CID 114003592

IUPAC3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)ncc2F)c(Cl)c1
InChIInChI=1S/C11H5Cl2FN4/c12-7-3-6(4-15)1-2-9(7)17-10-8(14)5-16-11(13)18-10/h1-3,5H,(H,16,17,18)
InChIKeyCBJXNVJFTNKBSD-UHFFFAOYSA-N
MW283.09 g/mol
LogP3.54
Rot. Bonds2

About 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile

3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile (PubChem CID 114003592) has the molecular formula C11H5Cl2FN4 and a molecular weight of 283.09 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
PubChem CID114003592
Molecular FormulaC11H5Cl2FN4
Molecular Weight283.09 g/mol
Exact Mass281.99
IUPAC Name3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)ncc2F)c(Cl)c1
InChIInChI=1S/C11H5Cl2FN4/c12-7-3-6(4-15)1-2-9(7)17-10-8(14)5-16-11(13)18-10/h1-3,5H,(H,16,17,18)
InChIKeyCBJXNVJFTNKBSD-UHFFFAOYSA-N
XLogP3.54
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107810601
4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile
CID 170694471
3-chloro-4-[(6-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 53439473
3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile
CID 107809620
3-chloro-4-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile
CID 107809560
3-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 63512256
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82016257
3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile
CID 107810071
4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 107810649
3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile
CID 107809583
3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 114002302
N-(4-bromo-3-chlorophenyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 107614995

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile (CID 114003592) is 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Nc2nc(Cl)ncc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile?
The InChIKey is CBJXNVJFTNKBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2FN4/c12-7-3-6(4-15)1-2-9(7)17-10-8(14)5-16-11(13)18-10/h1-3,5H,(H,16,17,18).
What are the key properties of 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile?
3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile has a molecular weight of 283.09 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 114003592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).