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

C11H6Cl2N4 — CID 107809620

IUPAC3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2ccnc(Cl)n2)c(Cl)c1
InChIInChI=1S/C11H6Cl2N4/c12-8-5-7(6-14)1-2-9(8)16-10-3-4-15-11(13)17-10/h1-5H,(H,15,16,17)
InChIKeyVXWPVYXODLQPPP-UHFFFAOYSA-N
MW265.10 g/mol
LogP3.40
Rot. Bonds2

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

3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile (PubChem CID 107809620) has the molecular formula C11H6Cl2N4 and a molecular weight of 265.10 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile
PubChem CID107809620
Molecular FormulaC11H6Cl2N4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Name3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2ccnc(Cl)n2)c(Cl)c1
InChIInChI=1S/C11H6Cl2N4/c12-8-5-7(6-14)1-2-9(8)16-10-3-4-15-11(13)17-10/h1-5H,(H,15,16,17)
InChIKeyVXWPVYXODLQPPP-UHFFFAOYSA-N
XLogP3.40
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107809621
3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile
CID 107809583
4-[(6-bromo-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107809610
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663
3-chloro-4-[(2-hydrazinyl-4-pyridinyl)amino]benzonitrile
CID 107810668
3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 114003592
4-[(5-amino-6-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003341
6-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808831
4-[(5-amino-6-propoxy-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107807065
4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80852171
4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003619
4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107807041

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile (CID 107809620) is 3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Nc2ccnc(Cl)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile?
The InChIKey is VXWPVYXODLQPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N4/c12-8-5-7(6-14)1-2-9(8)16-10-3-4-15-11(13)17-10/h1-5H,(H,15,16,17).
What are the key properties of 3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile?
3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile has a molecular weight of 265.10 g/mol, XLogP of 3.40, 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-chloropyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 107809620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).