3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide

C18H17N5O2 — CID 25138014

IUPAC3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1cc(O)cc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c1
InChIInChI=1S/C18H17N5O2/c1-11-7-14(10-15(24)8-11)21-16-5-6-20-18(23-16)22-13-4-2-3-12(9-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)
InChIKeyRNEIELOADGLKQA-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.08
Rot. Bonds5

About 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide

3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138014) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138014
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1cc(O)cc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c1
InChIInChI=1S/C18H17N5O2/c1-11-7-14(10-15(24)8-11)21-16-5-6-20-18(23-16)22-13-4-2-3-12(9-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)
InChIKeyRNEIELOADGLKQA-UHFFFAOYSA-N
XLogP3.08
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.08
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
6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327897
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
3-({2-[(3-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)naphthalene-2-carboxylic acid
CID 23647268
2-({5-Fluoro-2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647270
2-({5-Bromo-2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647272
3-({4-[(3-Hydroxyphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138013

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide (CID 25138014) is 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide is Cc1cc(O)cc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is RNEIELOADGLKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-11-7-14(10-15(24)8-11)21-16-5-6-20-18(23-16)22-13-4-2-3-12(9-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23).
What are the key properties of 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 335.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxy-5-methylanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).