[4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate

C17H10F2N2O3 — CID 14716135

IUPAC[4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate
SMILESO=C(Oc1ccc(-c2ncc(O)cn2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C17H10F2N2O3/c18-11-3-6-14(15(19)7-11)17(23)24-13-4-1-10(2-5-13)16-20-8-12(22)9-21-16/h1-9,22H
InChIKeyXZUATOQZUNAQCY-UHFFFAOYSA-N
MW328.27 g/mol
LogP3.35
Rot. Bonds3

About [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate

[4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate (PubChem CID 14716135) has the molecular formula C17H10F2N2O3 and a molecular weight of 328.27 g/mol. Its IUPAC name is [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate
PubChem CID14716135
Molecular FormulaC17H10F2N2O3
Molecular Weight328.27 g/mol
Exact Mass328.07
IUPAC Name[4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate
SMILESO=C(Oc1ccc(-c2ncc(O)cn2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C17H10F2N2O3/c18-11-3-6-14(15(19)7-11)17(23)24-13-4-1-10(2-5-13)16-20-8-12(22)9-21-16/h1-9,22H
InChIKeyXZUATOQZUNAQCY-UHFFFAOYSA-N
XLogP3.35
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Phenol, 4-(4-(dimethoxymethyl)-2-pyrimidinyl)-, 1-benzoate
CID 1491164
4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl 4-fluorobenzenecarboxylate
CID 1491142
4-[[Cyclopropylmethyl-[5-(2-fluorophenoxy)pyrimidine-2-carbonyl]amino]methyl]benzoic acid
CID 117903466
US10227360, Example 31
CID 118326684
4-[4-(2-Pyridinyl)-2-pyrimidinyl]phenyl 3-(trifluoromethyl)benzenecarboxylate
CID 2767848
N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
CID 163409958
5-Fluoro-2-(pyrimidin-5-yloxy)benzoic acid
CID 132212829
2-(4-Butoxy-phenyl)-pyrimidine-5-carboxylic acid 4-cyano-3-fluoro-phenyl ester
CID 13907411
4-Trifluoromethyl-benzoic acid 4-(5-hexyl-pyrimidin-2-yl)-phenyl ester
CID 13931875
2-Fluoro-4-(5-hexyl-pyrimidin-2-yl)-benzoic acid 4-(2-ethoxy-ethyl)-2,3-difluoro-phenyl ester
CID 14495709
p-(5-Nonylpyrimidin-2-yl)-phenyl p-(trifluoromethyl)-benzoate
CID 19021184
2,3-Difluoro-4-propyl-benzoic acid 4-(5-heptyl-pyrimidin-2-yl)-phenyl ester
CID 19103780

Frequently Asked Questions

What is the IUPAC name of [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate?
The IUPAC name of [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate (CID 14716135) is [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate.
What is the SMILES notation for [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate?
The canonical SMILES for [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate is O=C(Oc1ccc(-c2ncc(O)cn2)cc1)c1ccc(F)cc1F.
What is the InChIKey of [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate?
The InChIKey is XZUATOQZUNAQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O3/c18-11-3-6-14(15(19)7-11)17(23)24-13-4-1-10(2-5-13)16-20-8-12(22)9-21-16/h1-9,22H.
What are the key properties of [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate?
[4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate has a molecular weight of 328.27 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hydroxypyrimidin-2-yl)phenyl] 2,4-difluorobenzoate is sourced from PubChem (CID 14716135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).