1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone

C20H18N8O — CID 58976391

IUPAC1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1
InChIInChI=1S/C20H18N8O/c1-13(29)14-6-5-9-16(10-14)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-15-7-3-2-4-8-15/h2-12H,1H3,(H,22,23,24)(H3,21,25,26,27)
InChIKeyAKPPTABLWCIHLX-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.33
Rot. Bonds6

About 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone

1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone (PubChem CID 58976391) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone
PubChem CID58976391
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1
InChIInChI=1S/C20H18N8O/c1-13(29)14-6-5-9-16(10-14)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-15-7-3-2-4-8-15/h2-12H,1H3,(H,22,23,24)(H3,21,25,26,27)
InChIKeyAKPPTABLWCIHLX-UHFFFAOYSA-N
XLogP3.33
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-(6-anilinopyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976644
1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine
CID 58976761
1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine
CID 58976376
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
(2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 58976588
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976520
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 123644706
1-[3-[[6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864298
1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976348

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone (CID 58976391) is 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.
What is the InChIKey of 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone?
The InChIKey is AKPPTABLWCIHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O/c1-13(29)14-6-5-9-16(10-14)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-15-7-3-2-4-8-15/h2-12H,1H3,(H,22,23,24)(H3,21,25,26,27).
What are the key properties of 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone?
1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone has a molecular weight of 386.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 58976391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).