3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile

C11H8ClN5 — CID 80734947

IUPAC3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C11H8ClN5/c12-9-5-10(17-11(14)16-9)15-8-3-1-2-7(4-8)6-13/h1-5H,(H3,14,15,16,17)
InChIKeyIAJLFQUMGUNSNS-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.33
Rot. Bonds2

About 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile

3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile (PubChem CID 80734947) has the molecular formula C11H8ClN5 and a molecular weight of 245.67 g/mol. Its IUPAC name is 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
PubChem CID80734947
Molecular FormulaC11H8ClN5
Molecular Weight245.67 g/mol
Exact Mass245.05
IUPAC Name3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C11H8ClN5/c12-9-5-10(17-11(14)16-9)15-8-3-1-2-7(4-8)6-13/h1-5H,(H3,14,15,16,17)
InChIKeyIAJLFQUMGUNSNS-UHFFFAOYSA-N
XLogP2.33
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114563663
3-[[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]amino]benzonitrile
CID 113400770
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
CID 19257146
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107800146
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80969827
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile (CID 80734947) is 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile is N#Cc1cccc(Nc2cc(Cl)nc(N)n2)c1.
What is the InChIKey of 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile?
The InChIKey is IAJLFQUMGUNSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5/c12-9-5-10(17-11(14)16-9)15-8-3-1-2-7(4-8)6-13/h1-5H,(H3,14,15,16,17).
What are the key properties of 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile?
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile has a molecular weight of 245.67 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80734947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).