2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid

C58H53N17O8 — CID 158457087

IUPAC2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid
SMILESCNC(=O)c1ccc(Nc2ccncn2)cc1.COC(=O)c1ccc(Nc2ccncn2)cc1.NC(=O)c1ccc(Nc2ccncn2)cc1.O=C(CO)c1ccc(Nc2ccncn2)cc1.O=C(O)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C12H12N4O.2C12H11N3O2.C11H10N4O.C11H9N3O2/c1-13-12(17)9-2-4-10(5-3-9)16-11-6-7-14-8-15-11;1-17-12(16)9-2-4-10(5-3-9)15-11-6-7-13-8-14-11;16-7-11(17)9-1-3-10(4-2-9)15-12-5-6-13-8-14-12;12-11(16)8-1-3-9(4-2-8)15-10-5-6-13-7-14-10;15-11(16)8-1-3-9(4-2-8)14-10-5-6-12-7-13-10/h2-8H,1H3,(H,13,17)(H,14,15,16);2-8H,1H3,(H,13,14,15);1-6,8,16H,7H2,(H,13,14,15);1-7H,(H2,12,16)(H,13,14,15);1-7H,(H,15,16)(H,12,13,14)
InChIKeyHERZYTIZJYBDMC-UHFFFAOYSA-N
MW1116.17 g/mol
LogP8.22
Rot. Bonds16

About 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid

2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid (PubChem CID 158457087) has the molecular formula C58H53N17O8 and a molecular weight of 1116.17 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid
PubChem CID158457087
Molecular FormulaC58H53N17O8
Molecular Weight1116.17 g/mol
Exact Mass1115.43
IUPAC Name2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid
SMILESCNC(=O)c1ccc(Nc2ccncn2)cc1.COC(=O)c1ccc(Nc2ccncn2)cc1.NC(=O)c1ccc(Nc2ccncn2)cc1.O=C(CO)c1ccc(Nc2ccncn2)cc1.O=C(O)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C12H12N4O.2C12H11N3O2.C11H10N4O.C11H9N3O2/c1-13-12(17)9-2-4-10(5-3-9)16-11-6-7-14-8-15-11;1-17-12(16)9-2-4-10(5-3-9)15-11-6-7-13-8-14-11;16-7-11(17)9-1-3-10(4-2-9)15-12-5-6-13-8-14-12;12-11(16)8-1-3-9(4-2-8)15-10-5-6-13-7-14-10;15-11(16)8-1-3-9(4-2-8)14-10-5-6-12-7-13-10/h2-8H,1H3,(H,13,17)(H,14,15,16);2-8H,1H3,(H,13,14,15);1-6,8,16H,7H2,(H,13,14,15);1-7H,(H2,12,16)(H,13,14,15);1-7H,(H,15,16)(H,12,13,14)
InChIKeyHERZYTIZJYBDMC-UHFFFAOYSA-N
XLogP8.22
TPSA362.14 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001116.17
LogP ≤ 58.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

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Related Compounds

N-(2-aminophenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzoate;1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzoic acid
CID 157698166
4-(1-Adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-(1-pyridin-3-ylethylamino)benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-(1-pyrimidin-5-ylethylamino)benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
CID 158124906
4-(1-Adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
CID 161115950
4-(1-Adamantylamino)-3-[[deuterio(pyridin-3-yl)methyl]amino]benzoic acid;4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]benzoic acid;tert-butyl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate;tert-butyl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate;propan-2-yl 4-(1-adamantylamino)-3-[[deuterio(pyrimidin-5-yl)methyl]amino]benzoate
CID 162007445
1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate
CID 165079601
8-ethyl-2-[4-(4-methylpiperidine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[1-[4-[(8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,3-dihydroxypropan-2-yl]acetamide
CID 70347432
Bis(4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid);sulfate
CID 88021725
Bis(4-[[4-(4-carboxyanilino)-6-pyridin-1-ium-1-yl-1,3,5-triazin-2-yl]amino]benzoic acid);sulfate
CID 88021860
[4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate
CID 90798893
[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
CID 90843459
[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
CID 91476941
[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
CID 91585568

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid?
The IUPAC name of 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid (CID 158457087) is 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid is CNC(=O)c1ccc(Nc2ccncn2)cc1.COC(=O)c1ccc(Nc2ccncn2)cc1.NC(=O)c1ccc(Nc2ccncn2)cc1.O=C(CO)c1ccc(Nc2ccncn2)cc1.O=C(O)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid?
The InChIKey is HERZYTIZJYBDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O.2C12H11N3O2.C11H10N4O.C11H9N3O2/c1-13-12(17)9-2-4-10(5-3-9)16-11-6-7-14-8-15-11;1-17-12(16)9-2-4-10(5-3-9)15-11-6-7-13-8-14-11;16-7-11(17)9-1-3-10(4-2-9)15-12-5-6-13-8-14-12;12-11(16)8-1-3-9(4-2-8)15-10-5-6-13-7-14-10;15-11(16)8-1-3-9(4-2-8)14-10-5-6-12-7-13-10/h2-8H,1H3,(H,13,17)(H,14,15,16);2-8H,1H3,(H,13,14,15);1-6,8,16H,7H2,(H,13,14,15);1-7H,(H2,12,16)(H,13,14,15);1-7H,(H,15,16)(H,12,13,14).
What are the key properties of 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid?
2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid has a molecular weight of 1116.17 g/mol, XLogP of 8.22, 16 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid is sourced from PubChem (CID 158457087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).