methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate

C19H17N3O3 — CID 659638

IUPACmethyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(-c3ccccc3O)n2)c1
InChIInChI=1S/C19H17N3O3/c1-12-10-17(21-14-7-5-6-13(11-14)19(24)25-2)22-18(20-12)15-8-3-4-9-16(15)23/h3-11,23H,1-2H3,(H,20,21,22)
InChIKeyJNFNAYSDLSPUSC-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.69
Rot. Bonds4

About methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate

methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 659638) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID659638
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Namemethyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(-c3ccccc3O)n2)c1
InChIInChI=1S/C19H17N3O3/c1-12-10-17(21-14-7-5-6-13(11-14)19(24)25-2)22-18(20-12)15-8-3-4-9-16(15)23/h3-11,23H,1-2H3,(H,20,21,22)
InChIKeyJNFNAYSDLSPUSC-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 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

Stk008107
CID 694929
4-[[6-methyl-2-(6-oxo-1-cyclohexa-2,4-dienylidene)-1H-pyrimidin-4-yl]amino]benzoic acid methyl ester
CID 659694
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-Ethyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54585882
2-(4-(5-Allyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54586015
4-(5-(Hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54586849
N-[(Z)-[(4,6-dimethylpyrimidin-2-yl)amino](phenylamino)methylidene]-2-methoxybenzamide
CID 135547802
2-{4-Methyl-6-[(4-methylphenyl)amino]-2-pyrimidinyl}phenol
CID 719267
Ethyl 3-[(4,6-dimethyl-2-pyrimidinyl)amino]benzoate
CID 734456
2-(4-Anilino-6-methyl-2-pyrimidinyl)phenol
CID 867879

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate (CID 659638) is methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C)nc(-c3ccccc3O)n2)c1.
What is the InChIKey of methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is JNFNAYSDLSPUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-10-17(21-14-7-5-6-13(11-14)19(24)25-2)22-18(20-12)15-8-3-4-9-16(15)23/h3-11,23H,1-2H3,(H,20,21,22).
What are the key properties of methyl 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[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 3-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 659638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).