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

C20H19N3O3 — CID 867787

IUPACethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C20H19N3O3/c1-3-26-20(25)14-8-10-15(11-9-14)22-18-12-13(2)21-19(23-18)16-6-4-5-7-17(16)24/h4-12,24H,3H2,1-2H3,(H,21,22,23)
InChIKeyOQFBKYDAAJGQJA-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.08
Rot. Bonds5

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

ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 867787) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID867787
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C20H19N3O3/c1-3-26-20(25)14-8-10-15(11-9-14)22-18-12-13(2)21-19(23-18)16-6-4-5-7-17(16)24/h4-12,24H,3H2,1-2H3,(H,21,22,23)
InChIKeyOQFBKYDAAJGQJA-UHFFFAOYSA-N
XLogP4.08
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
Stk008107
CID 694929
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-[[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
1-{4-[2-Amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-ylamino]phenyl}ethanone
CID 42606638
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
4-(5-Allyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-ylamino)benzoic acid
CID 54583104

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate (CID 867787) is ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is OQFBKYDAAJGQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-26-20(25)14-8-10-15(11-9-14)22-18-12-13(2)21-19(23-18)16-6-4-5-7-17(16)24/h4-12,24H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 867787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).