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

C12H10ClN5 — CID 80760907

IUPAC3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncc(Cl)c(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C12H10ClN5/c1-15-12-16-7-10(13)11(18-12)17-9-4-2-3-8(5-9)6-14/h2-5,7H,1H3,(H2,15,16,17,18)
InChIKeyYLGMTGNGAPJOLD-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.79
Rot. Bonds3

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

3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 80760907) has the molecular formula C12H10ClN5 and a molecular weight of 259.70 g/mol. Its IUPAC name is 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID80760907
Molecular FormulaC12H10ClN5
Molecular Weight259.70 g/mol
Exact Mass259.06
IUPAC Name3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncc(Cl)c(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C12H10ClN5/c1-15-12-16-7-10(13)11(18-12)17-9-4-2-3-8(5-9)6-14/h2-5,7H,1H3,(H2,15,16,17,18)
InChIKeyYLGMTGNGAPJOLD-UHFFFAOYSA-N
XLogP2.79
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325
4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 107810649
3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107810601
[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate
CID 163974561
5-chloro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761316
4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80761118
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760830
3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80760475
5-chloro-2-N-methyl-4-N-(4-propoxyphenyl)pyrimidine-2,4-diamine
CID 80826861
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80747944
5-chloro-4-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 71458913

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile (CID 80760907) is 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile is CNc1ncc(Cl)c(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is YLGMTGNGAPJOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5/c1-15-12-16-7-10(13)11(18-12)17-9-4-2-3-8(5-9)6-14/h2-5,7H,1H3,(H2,15,16,17,18).
What are the key properties of 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 259.70 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80760907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).