6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione

C20H22F3N3O4 — CID 5164052

IUPAC6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N2CCC3(CC2)OCCO3)c(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C20H22F3N3O4/c1-25-17(27)15(12-13-3-2-4-14(11-13)20(21,22)23)16(24-18(25)28)26-7-5-19(6-8-26)29-9-10-30-19/h2-4,11H,5-10,12H2,1H3,(H,24,28)
InChIKeyPAXAYFWYMAVCAX-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.03
Rot. Bonds3

About 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione

6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 5164052) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID5164052
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N2CCC3(CC2)OCCO3)c(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C20H22F3N3O4/c1-25-17(27)15(12-13-3-2-4-14(11-13)20(21,22)23)16(24-18(25)28)26-7-5-19(6-8-26)29-9-10-30-19/h2-4,11H,5-10,12H2,1H3,(H,24,28)
InChIKeyPAXAYFWYMAVCAX-UHFFFAOYSA-N
XLogP2.03
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione (CID 5164052) is 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]c(N2CCC3(CC2)OCCO3)c(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is PAXAYFWYMAVCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-25-17(27)15(12-13-3-2-4-14(11-13)20(21,22)23)16(24-18(25)28)26-7-5-19(6-8-26)29-9-10-30-19/h2-4,11H,5-10,12H2,1H3,(H,24,28).
What are the key properties of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 425.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5164052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).