5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C22H22F3N3O5 — CID 143333044

IUPAC5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCC2CCCC2)c2c(=O)[nH]c(OCCOc3cc(C(F)(F)F)ccn3)nc2o1
InChIInChI=1S/C22H22F3N3O5/c23-22(24,25)15-7-8-26-16(12-15)31-9-10-32-21-27-19(30)18-14(6-5-13-3-1-2-4-13)11-17(29)33-20(18)28-21/h7-8,11-13H,1-6,9-10H2,(H,27,28,30)
InChIKeyLOUZSHKHDDNZAV-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.87
Rot. Bonds8

About 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 143333044) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID143333044
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCC2CCCC2)c2c(=O)[nH]c(OCCOc3cc(C(F)(F)F)ccn3)nc2o1
InChIInChI=1S/C22H22F3N3O5/c23-22(24,25)15-7-8-26-16(12-15)31-9-10-32-21-27-19(30)18-14(6-5-13-3-1-2-4-13)11-17(29)33-20(18)28-21/h7-8,11-13H,1-6,9-10H2,(H,27,28,30)
InChIKeyLOUZSHKHDDNZAV-UHFFFAOYSA-N
XLogP3.87
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 143333044) is 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(CCC2CCCC2)c2c(=O)[nH]c(OCCOc3cc(C(F)(F)F)ccn3)nc2o1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is LOUZSHKHDDNZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c23-22(24,25)15-7-8-26-16(12-15)31-9-10-32-21-27-19(30)18-14(6-5-13-3-1-2-4-13)11-17(29)33-20(18)28-21/h7-8,11-13H,1-6,9-10H2,(H,27,28,30).
What are the key properties of 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 465.43 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethyl)-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 143333044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).