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

C20H20Cl2F3N3O2 — CID 146372560

IUPAC3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(N2CCC3(CCOC3)CC2)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H20Cl2F3N3O2/c1-12-26-17(27-8-5-19(6-9-27)7-10-30-11-19)15(20(23,24)25)18(29)28(12)14-4-2-3-13(21)16(14)22/h2-4H,5-11H2,1H3
InChIKeyVTCPYYGTEIISTR-UHFFFAOYSA-N
MW462.30 g/mol
LogP4.87
Rot. Bonds2

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

3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one (PubChem CID 146372560) has the molecular formula C20H20Cl2F3N3O2 and a molecular weight of 462.30 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one
PubChem CID146372560
Molecular FormulaC20H20Cl2F3N3O2
Molecular Weight462.30 g/mol
Exact Mass461.09
IUPAC Name3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(N2CCC3(CCOC3)CC2)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H20Cl2F3N3O2/c1-12-26-17(27-8-5-19(6-9-27)7-10-30-11-19)15(20(23,24)25)18(29)28(12)14-4-2-3-13(21)16(14)22/h2-4H,5-11H2,1H3
InChIKeyVTCPYYGTEIISTR-UHFFFAOYSA-N
XLogP4.87
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one (CID 146372560) is 3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one is Cc1nc(N2CCC3(CCOC3)CC2)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is VTCPYYGTEIISTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O2/c1-12-26-17(27-8-5-19(6-9-27)7-10-30-11-19)15(20(23,24)25)18(29)28(12)14-4-2-3-13(21)16(14)22/h2-4H,5-11H2,1H3.
What are the key properties of 3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one?
3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 462.30 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 146372560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).