methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate

C13H11ClN2O3 — CID 117225365

IUPACmethyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(-c2cccc(O)c2)nc1Cl
InChIInChI=1S/C13H11ClN2O3/c1-19-11(18)6-9-7-15-13(16-12(9)14)8-3-2-4-10(17)5-8/h2-5,7,17H,6H2,1H3
InChIKeyLJFBKWRZIIRKQR-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate

methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate (PubChem CID 117225365) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate
PubChem CID117225365
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Namemethyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(-c2cccc(O)c2)nc1Cl
InChIInChI=1S/C13H11ClN2O3/c1-19-11(18)6-9-7-15-13(16-12(9)14)8-3-2-4-10(17)5-8/h2-5,7,17H,6H2,1H3
InChIKeyLJFBKWRZIIRKQR-UHFFFAOYSA-N
XLogP2.22
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate
CID 117225358
methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate
CID 117225425
methyl 2-[6-(3-hydroxyphenyl)-3-pyridinyl]acetate
CID 166089309
methyl 3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 22343201
3-(4,6-dichloro-5-methylpyrimidin-2-yl)phenol
CID 63613324
methyl 2-[4-chloro-2-(2-methylpropyl)pyrimidin-5-yl]acetate
CID 117225349
methyl 4-chloro-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169042
[2-(3-hydroxyphenyl)pyrimidin-5-yl] hydrogen carbonate
CID 117231285
(2R)-2-(2,3-dichlorophenoxy)-N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]propanamide
CID 52523221
(2S)-2-(2,3-dichlorophenoxy)-N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]propanamide
CID 52523220
3-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]phenol
CID 66314034
2-[4-chloro-2-(4-chlorophenyl)pyrimidin-5-yl]acetic acid
CID 117225382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate (CID 117225365) is methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate is COC(=O)Cc1cnc(-c2cccc(O)c2)nc1Cl.
What is the InChIKey of methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate?
The InChIKey is LJFBKWRZIIRKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-19-11(18)6-9-7-15-13(16-12(9)14)8-3-2-4-10(17)5-8/h2-5,7,17H,6H2,1H3.
What are the key properties of methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate?
methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate has a molecular weight of 278.69 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate is sourced from PubChem (CID 117225365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).