6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one

C14H19ClN2O3 — CID 102899763

IUPAC6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CC2CCC3(CCCC3)O2)c1=O
InChIInChI=1S/C14H19ClN2O3/c1-19-11-12(15)16-9-17(13(11)18)8-10-4-7-14(20-10)5-2-3-6-14/h9-10H,2-8H2,1H3
InChIKeyUDCDNMGUGYOCHW-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.40
Rot. Bonds3

About 6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one

6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one (PubChem CID 102899763) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
PubChem CID102899763
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CC2CCC3(CCCC3)O2)c1=O
InChIInChI=1S/C14H19ClN2O3/c1-19-11-12(15)16-9-17(13(11)18)8-10-4-7-14(20-10)5-2-3-6-14/h9-10H,2-8H2,1H3
InChIKeyUDCDNMGUGYOCHW-UHFFFAOYSA-N
XLogP2.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.40
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-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one (CID 102899763) is 6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one is COc1c(Cl)ncn(CC2CCC3(CCCC3)O2)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
The InChIKey is UDCDNMGUGYOCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-19-11-12(15)16-9-17(13(11)18)8-10-4-7-14(20-10)5-2-3-6-14/h9-10H,2-8H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one has a molecular weight of 298.77 g/mol, XLogP of 2.40, 3 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-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 102899763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).