5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one

C14H18BrClN2O2 — CID 114583422

IUPAC5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H18BrClN2O2/c15-11-12(16)17-9-18(13(11)19)10-4-7-20-14(8-10)5-2-1-3-6-14/h9-10H,1-8H2
InChIKeyAIXJFGWBXWPNKL-UHFFFAOYSA-N
MW361.67 g/mol
LogP3.71
Rot. Bonds1

About 5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one

5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114583422) 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[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114583422
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC Name5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H18BrClN2O2/c15-11-12(16)17-9-18(13(11)19)10-4-7-20-14(8-10)5-2-1-3-6-14/h9-10H,1-8H2
InChIKeyAIXJFGWBXWPNKL-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 53.71
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[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114583422) is 5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1C1CCOC2(CCCCC2)C1.
What is the InChIKey of 5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is AIXJFGWBXWPNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/c15-11-12(16)17-9-18(13(11)19)10-4-7-20-14(8-10)5-2-1-3-6-14/h9-10H,1-8H2.
What are the key properties of 5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
5-bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 361.67 g/mol, XLogP of 3.71, 1 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[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114583422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).