2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate

C19H17ClN4O5 — CID 42641216

IUPAC2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1OCCOC(C)=O
InChIInChI=1S/C19H17ClN4O5/c1-12(25)27-10-11-28-19-15(29-14-7-4-3-6-13(14)26-2)16(20)23-18(24-19)17-21-8-5-9-22-17/h3-9H,10-11H2,1-2H3
InChIKeyKJEZKGYUNLEMOC-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.33
Rot. Bonds8

About 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate

2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate (PubChem CID 42641216) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate
PubChem CID42641216
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1OCCOC(C)=O
InChIInChI=1S/C19H17ClN4O5/c1-12(25)27-10-11-28-19-15(29-14-7-4-3-6-13(14)26-2)16(20)23-18(24-19)17-21-8-5-9-22-17/h3-9H,10-11H2,1-2H3
InChIKeyKJEZKGYUNLEMOC-UHFFFAOYSA-N
XLogP3.33
TPSA105.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate?
The IUPAC name of 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate (CID 42641216) is 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate.
What is the SMILES notation for 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate?
The canonical SMILES for 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate is COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1OCCOC(C)=O.
What is the InChIKey of 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate?
The InChIKey is KJEZKGYUNLEMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c1-12(25)27-10-11-28-19-15(29-14-7-4-3-6-13(14)26-2)16(20)23-18(24-19)17-21-8-5-9-22-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate?
2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate has a molecular weight of 416.82 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl acetate is sourced from PubChem (CID 42641216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).