4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile

C11H7Cl2N5 — CID 112736241

IUPAC4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2nc(N)ncc2Cl)cc1Cl
InChIInChI=1S/C11H7Cl2N5/c12-8-3-7(2-1-6(8)4-14)17-10-9(13)5-16-11(15)18-10/h1-3,5H,(H3,15,16,17,18)
InChIKeyQFZSKKQPTDWTLH-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.98
Rot. Bonds2

About 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile

4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile (PubChem CID 112736241) has the molecular formula C11H7Cl2N5 and a molecular weight of 280.12 g/mol. Its IUPAC name is 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile
PubChem CID112736241
Molecular FormulaC11H7Cl2N5
Molecular Weight280.12 g/mol
Exact Mass279.01
IUPAC Name4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2nc(N)ncc2Cl)cc1Cl
InChIInChI=1S/C11H7Cl2N5/c12-8-3-7(2-1-6(8)4-14)17-10-9(13)5-16-11(15)18-10/h1-3,5H,(H3,15,16,17,18)
InChIKeyQFZSKKQPTDWTLH-UHFFFAOYSA-N
XLogP2.98
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-N-(3,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 80769033
5-chloro-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 80761203
5-chloro-4-N-(4-fluoro-3-methoxyphenyl)pyrimidine-2,4-diamine
CID 114841159
5-chloro-4-N-(2,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 80759585
5-chloro-4-N-(2-chloro-4-methylphenyl)pyrimidine-2,4-diamine
CID 80755519
2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841595
4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107795021
4-(4-bromo-2-chloroanilino)-2-chlorobenzonitrile
CID 63510934
(3-chloro-4-cyanophenyl)cyanamide
CID 62481646
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
5-amino-2-(4-chloro-3-methoxyanilino)pyridine-3-carbonitrile
CID 107620892

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile (CID 112736241) is 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile is N#Cc1ccc(Nc2nc(N)ncc2Cl)cc1Cl.
What is the InChIKey of 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile?
The InChIKey is QFZSKKQPTDWTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N5/c12-8-3-7(2-1-6(8)4-14)17-10-9(13)5-16-11(15)18-10/h1-3,5H,(H3,15,16,17,18).
What are the key properties of 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile?
4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile has a molecular weight of 280.12 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile is sourced from PubChem (CID 112736241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).