3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one

C19H21BrClN3O2 — CID 153403402

IUPAC3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCc1nc(N2CCC3(CCOC3)CC2)cc(=O)n1-c1cccc(Cl)c1Br
InChIInChI=1S/C19H21BrClN3O2/c1-13-22-16(23-8-5-19(6-9-23)7-10-26-12-19)11-17(25)24(13)15-4-2-3-14(21)18(15)20/h2-4,11H,5-10,12H2,1H3
InChIKeyBAXKDIYLEJREPN-UHFFFAOYSA-N
MW438.75 g/mol
LogP3.96
Rot. Bonds2

About 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one

3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (PubChem CID 153403402) has the molecular formula C19H21BrClN3O2 and a molecular weight of 438.75 g/mol. Its IUPAC name is 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
PubChem CID153403402
Molecular FormulaC19H21BrClN3O2
Molecular Weight438.75 g/mol
Exact Mass437.05
IUPAC Name3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCc1nc(N2CCC3(CCOC3)CC2)cc(=O)n1-c1cccc(Cl)c1Br
InChIInChI=1S/C19H21BrClN3O2/c1-13-22-16(23-8-5-19(6-9-23)7-10-26-12-19)11-17(25)24(13)15-4-2-3-14(21)18(15)20/h2-4,11H,5-10,12H2,1H3
InChIKeyBAXKDIYLEJREPN-UHFFFAOYSA-N
XLogP3.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.75
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The IUPAC name of 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (CID 153403402) is 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.
What is the SMILES notation for 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The canonical SMILES for 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is Cc1nc(N2CCC3(CCOC3)CC2)cc(=O)n1-c1cccc(Cl)c1Br.
What is the InChIKey of 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The InChIKey is BAXKDIYLEJREPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O2/c1-13-22-16(23-8-5-19(6-9-23)7-10-26-12-19)11-17(25)24(13)15-4-2-3-14(21)18(15)20/h2-4,11H,5-10,12H2,1H3.
What are the key properties of 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one has a molecular weight of 438.75 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is sourced from PubChem (CID 153403402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).