methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate

C12H10N6O2 — CID 118481445

IUPACmethyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)nc(C#N)n2)c1
InChIInChI=1S/C12H10N6O2/c1-20-10(19)7-3-2-4-8(5-7)15-12-17-9(6-13)16-11(14)18-12/h2-5H,1H3,(H3,14,15,16,17,18)
InChIKeyQWKAEQNTTGNDIW-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.86
Rot. Bonds3

About methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate

methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate (PubChem CID 118481445) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate
PubChem CID118481445
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Namemethyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)nc(C#N)n2)c1
InChIInChI=1S/C12H10N6O2/c1-20-10(19)7-3-2-4-8(5-7)15-12-17-9(6-13)16-11(14)18-12/h2-5H,1H3,(H3,14,15,16,17,18)
InChIKeyQWKAEQNTTGNDIW-UHFFFAOYSA-N
XLogP0.86
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270235
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
CID 159558349
CID 159558349
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112912186
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate?
The IUPAC name of methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate (CID 118481445) is methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc(N)nc(C#N)n2)c1.
What is the InChIKey of methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate?
The InChIKey is QWKAEQNTTGNDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c1-20-10(19)7-3-2-4-8(5-7)15-12-17-9(6-13)16-11(14)18-12/h2-5H,1H3,(H3,14,15,16,17,18).
What are the key properties of methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate?
methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate has a molecular weight of 270.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate is sourced from PubChem (CID 118481445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).