(3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate

C14H13ClN2O4 — CID 23169126

IUPAC(3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate
SMILESCOc1cc(OC)nc(CC(=O)Oc2cccc(Cl)c2)n1
InChIInChI=1S/C14H13ClN2O4/c1-19-12-8-13(20-2)17-11(16-12)7-14(18)21-10-5-3-4-9(15)6-10/h3-6,8H,7H2,1-2H3
InChIKeyZJOAREYMDXXJPC-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.30
Rot. Bonds5

About (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate

(3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate (PubChem CID 23169126) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate
PubChem CID23169126
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name(3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate
SMILESCOc1cc(OC)nc(CC(=O)Oc2cccc(Cl)c2)n1
InChIInChI=1S/C14H13ClN2O4/c1-19-12-8-13(20-2)17-11(16-12)7-14(18)21-10-5-3-4-9(15)6-10/h3-6,8H,7H2,1-2H3
InChIKeyZJOAREYMDXXJPC-UHFFFAOYSA-N
XLogP2.30
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) 2-(5-chloro-2-methylphenyl)acetate
CID 144993627
[3-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl] acetate
CID 134120094
(3-chlorophenyl) 3-chloro-3-methylbutanoate
CID 15188066
(3-chlorophenyl) 2-(5-methoxy-1H-indol-3-yl)acetate
CID 78874182
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)acetate
CID 133060482
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
CID 91715835
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699344

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate?
The IUPAC name of (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate (CID 23169126) is (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate.
What is the SMILES notation for (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate?
The canonical SMILES for (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate is COc1cc(OC)nc(CC(=O)Oc2cccc(Cl)c2)n1.
What is the InChIKey of (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate?
The InChIKey is ZJOAREYMDXXJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-19-12-8-13(20-2)17-11(16-12)7-14(18)21-10-5-3-4-9(15)6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate?
(3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate has a molecular weight of 308.72 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)acetate is sourced from PubChem (CID 23169126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).