methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate

C19H17N3O3 — CID 659694

IUPACmethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C19H17N3O3/c1-12-11-17(21-14-9-7-13(8-10-14)19(24)25-2)22-18(20-12)15-5-3-4-6-16(15)23/h3-11,23H,1-2H3,(H,20,21,22)
InChIKeyUHGKECWMKCFMNO-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.69
Rot. Bonds4

About methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate

methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 659694) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID659694
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Namemethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C19H17N3O3/c1-12-11-17(21-14-9-7-13(8-10-14)19(24)25-2)22-18(20-12)15-5-3-4-6-16(15)23/h3-11,23H,1-2H3,(H,20,21,22)
InChIKeyUHGKECWMKCFMNO-UHFFFAOYSA-N
XLogP3.69
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
4-({5-Bromo-4-[(4-methoxyphenyl)amino]pyrimidin-2-yl}amino)benzoic acid
CID 10321590
2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
Stk008107
CID 694929
2-({2-[(3-Hydroxy-2-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647259
Bisanilinopyrimidine, 6e
CID 70702136
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
methyl 3-[[(2E)-6-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-4-yl]amino]benzoate
CID 659638
4-((5-Allyl-6-methyl-2-phenylpyrimidin-4-yl)amino)benzoic acid
CID 826384
Ethyl 4-((2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl)amino)benzoate
CID 867787
4-(6-Methyl-2-phenyl-5-propylpyrimidin-4-ylamino)benzoic acid
CID 54579989
4-(5-Isopropyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54580991

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate (CID 659694) is methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1.
What is the InChIKey of methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is UHGKECWMKCFMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-11-17(21-14-9-7-13(8-10-14)19(24)25-2)22-18(20-12)15-5-3-4-6-16(15)23/h3-11,23H,1-2H3,(H,20,21,22).
What are the key properties of methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 335.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 659694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).