6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one

C15H21ClN2O3 — CID 102899762

IUPAC6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CC2CCC3(CCCCC3)O2)c1=O
InChIInChI=1S/C15H21ClN2O3/c1-20-12-13(16)17-10-18(14(12)19)9-11-5-8-15(21-11)6-3-2-4-7-15/h10-11H,2-9H2,1H3
InChIKeyZYNOBLIRJKUUCN-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.79
Rot. Bonds3

About 6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one

6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one (PubChem CID 102899762) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one
PubChem CID102899762
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CC2CCC3(CCCCC3)O2)c1=O
InChIInChI=1S/C15H21ClN2O3/c1-20-12-13(16)17-10-18(14(12)19)9-11-5-8-15(21-11)6-3-2-4-7-15/h10-11H,2-9H2,1H3
InChIKeyZYNOBLIRJKUUCN-UHFFFAOYSA-N
XLogP2.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.79
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[4.5]decan-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one (CID 102899762) is 6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one is COc1c(Cl)ncn(CC2CCC3(CCCCC3)O2)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one?
The InChIKey is ZYNOBLIRJKUUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-20-12-13(16)17-10-18(14(12)19)9-11-5-8-15(21-11)6-3-2-4-7-15/h10-11H,2-9H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one has a molecular weight of 312.80 g/mol, XLogP of 2.79, 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[4.5]decan-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 102899762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).