3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide

C17H15N5O2 — CID 25138013

IUPAC3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C17H15N5O2/c18-16(24)11-3-1-4-12(9-11)21-17-19-8-7-15(22-17)20-13-5-2-6-14(23)10-13/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
InChIKeyPORARHJSZZARST-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.77
Rot. Bonds5

About 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide

3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138013) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138013
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C17H15N5O2/c18-16(24)11-3-1-4-12(9-11)21-17-19-8-7-15(22-17)20-13-5-2-6-14(23)10-13/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
InChIKeyPORARHJSZZARST-UHFFFAOYSA-N
XLogP2.77
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Lck inhibitor 2
CID 25138012
2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-yl)amino)benzamide
CID 16058637
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327897
2-[(2-Phenoxypyrimidin-4-yl)amino]benzoic acid
CID 23647245
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-({2-[(2-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647250
2-({2-[(3-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647251
2-({2-[(4-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647252
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-({2-[(3-Hydroxy-2-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647259

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide (CID 25138013) is 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2nccc(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is PORARHJSZZARST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c18-16(24)11-3-1-4-12(9-11)21-17-19-8-7-15(22-17)20-13-5-2-6-14(23)10-13/h1-10,23H,(H2,18,24)(H2,19,20,21,22).
What are the key properties of 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 321.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).