6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one

C11H15ClN2O3 — CID 114585366

IUPAC6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCC2CCCO2)c1=O
InChIInChI=1S/C11H15ClN2O3/c1-16-9-10(12)13-7-14(11(9)15)5-4-8-3-2-6-17-8/h7-8H,2-6H2,1H3
InChIKeyAFEZTIVETJDHCE-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.47
Rot. Bonds4

About 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one (PubChem CID 114585366) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one
PubChem CID114585366
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCC2CCCO2)c1=O
InChIInChI=1S/C11H15ClN2O3/c1-16-9-10(12)13-7-14(11(9)15)5-4-8-3-2-6-17-8/h7-8H,2-6H2,1H3
InChIKeyAFEZTIVETJDHCE-UHFFFAOYSA-N
XLogP1.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one (CID 114585366) is 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one is COc1c(Cl)ncn(CCC2CCCO2)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one?
The InChIKey is AFEZTIVETJDHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-16-9-10(12)13-7-14(11(9)15)5-4-8-3-2-6-17-8/h7-8H,2-6H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one has a molecular weight of 258.70 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114585366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).