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

C14H18BrClN2O2 — CID 102899754

IUPAC5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CC1CCC2(CCCCC2)O1
InChIInChI=1S/C14H18BrClN2O2/c15-11-12(16)17-9-18(13(11)19)8-10-4-7-14(20-10)5-2-1-3-6-14/h9-10H,1-8H2
InChIKeyLHTWAONMBBKAEG-UHFFFAOYSA-N
MW361.67 g/mol
LogP3.54
Rot. Bonds2

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

5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one (PubChem CID 102899754) has the molecular formula C14H18BrClN2O2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one
PubChem CID102899754
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC Name5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CC1CCC2(CCCCC2)O1
InChIInChI=1S/C14H18BrClN2O2/c15-11-12(16)17-9-18(13(11)19)8-10-4-7-14(20-10)5-2-1-3-6-14/h9-10H,1-8H2
InChIKeyLHTWAONMBBKAEG-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one (CID 102899754) is 5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CC1CCC2(CCCCC2)O1.
What is the InChIKey of 5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one?
The InChIKey is LHTWAONMBBKAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/c15-11-12(16)17-9-18(13(11)19)8-10-4-7-14(20-10)5-2-1-3-6-14/h9-10H,1-8H2.
What are the key properties of 5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one has a molecular weight of 361.67 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 102899754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).