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

C12H11N5 — CID 80760475

IUPAC3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cnc(N)nc1Nc1cccc(C#N)c1
InChIInChI=1S/C12H11N5/c1-8-7-15-12(14)17-11(8)16-10-4-2-3-9(5-10)6-13/h2-5,7H,1H3,(H3,14,15,16,17)
InChIKeyLLYDNCNRJZVSEI-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.98
Rot. Bonds2

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

3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80760475) has the molecular formula C12H11N5 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80760475
Molecular FormulaC12H11N5
Molecular Weight225.25 g/mol
Exact Mass225.10
IUPAC Name3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cnc(N)nc1Nc1cccc(C#N)c1
InChIInChI=1S/C12H11N5/c1-8-7-15-12(14)17-11(8)16-10-4-2-3-9(5-10)6-13/h2-5,7H,1H3,(H3,14,15,16,17)
InChIKeyLLYDNCNRJZVSEI-UHFFFAOYSA-N
XLogP1.98
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 80760407
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
4-N-(3-bromo-4-iodophenyl)-5-methylpyrimidine-2,4-diamine
CID 114262803
3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide
CID 66647791
3-(3-amino-5-methylanilino)benzonitrile
CID 112647049
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile
CID 82570284
4-N-(3,4-diethoxyphenyl)-5-methylpyrimidine-2,4-diamine
CID 80769404
3-[(5-methyl-3-pyridinyl)amino]benzonitrile
CID 71051336
4-N-(3-fluoro-5-methylphenyl)-5-methylpyrimidine-2,4-diamine
CID 80851369

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile (CID 80760475) is 3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile is Cc1cnc(N)nc1Nc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is LLYDNCNRJZVSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c1-8-7-15-12(14)17-11(8)16-10-4-2-3-9(5-10)6-13/h2-5,7H,1H3,(H3,14,15,16,17).
What are the key properties of 3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile?
3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80760475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).