5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane

C21H26Cl3N3O2 — CID 153403398

IUPAC5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane
SMILESCC.Cc1nc(N2CCC3(CCOC3)CC2)c(Cl)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H20Cl3N3O2.C2H6/c1-12-23-17(24-8-5-19(6-9-24)7-10-27-11-19)16(22)18(26)25(12)14-4-2-3-13(20)15(14)21;1-2/h2-4H,5-11H2,1H3;1-2H3
InChIKeyCFQLOLGQFYFXRU-UHFFFAOYSA-N
MW458.82 g/mol
LogP5.53
Rot. Bonds2

About 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane

5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane (PubChem CID 153403398) has the molecular formula C21H26Cl3N3O2 and a molecular weight of 458.82 g/mol. Its IUPAC name is 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane.

Molecular Properties

Compound Name5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane
PubChem CID153403398
Molecular FormulaC21H26Cl3N3O2
Molecular Weight458.82 g/mol
Exact Mass457.11
IUPAC Name5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane
SMILESCC.Cc1nc(N2CCC3(CCOC3)CC2)c(Cl)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H20Cl3N3O2.C2H6/c1-12-23-17(24-8-5-19(6-9-24)7-10-27-11-19)16(22)18(26)25(12)14-4-2-3-13(20)15(14)21;1-2/h2-4H,5-11H2,1H3;1-2H3
InChIKeyCFQLOLGQFYFXRU-UHFFFAOYSA-N
XLogP5.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane?
The IUPAC name of 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane (CID 153403398) is 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane.
What is the SMILES notation for 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane?
The canonical SMILES for 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane is CC.Cc1nc(N2CCC3(CCOC3)CC2)c(Cl)c(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane?
The InChIKey is CFQLOLGQFYFXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N3O2.C2H6/c1-12-23-17(24-8-5-19(6-9-24)7-10-27-11-19)16(22)18(26)25(12)14-4-2-3-13(20)15(14)21;1-2/h2-4H,5-11H2,1H3;1-2H3.
What are the key properties of 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane?
5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane has a molecular weight of 458.82 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one;ethane is sourced from PubChem (CID 153403398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).