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

C21H24F3N3O4 — CID 58925945

IUPAC5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCC(C(F)(F)F)CC3)nc2o1
InChIInChI=1S/C21H24F3N3O4/c22-21(23,24)14-7-9-15(10-8-14)27-31-20-25-18(29)17-13(6-5-12-3-1-2-4-12)11-16(28)30-19(17)26-20/h11-12,14H,1-10H2,(H,25,26,29)/b27-15-
InChIKeyHJRTXIULDLKBDV-DICXZTSXSA-N
MW439.43 g/mol
LogP4.49
Rot. Bonds5

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

5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58925945) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58925945
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCC(C(F)(F)F)CC3)nc2o1
InChIInChI=1S/C21H24F3N3O4/c22-21(23,24)14-7-9-15(10-8-14)27-31-20-25-18(29)17-13(6-5-12-3-1-2-4-12)11-16(28)30-19(17)26-20/h11-12,14H,1-10H2,(H,25,26,29)/b27-15-
InChIKeyHJRTXIULDLKBDV-DICXZTSXSA-N
XLogP4.49
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58925945) is 5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCC(C(F)(F)F)CC3)nc2o1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is HJRTXIULDLKBDV-DICXZTSXSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c22-21(23,24)14-7-9-15(10-8-14)27-31-20-25-18(29)17-13(6-5-12-3-1-2-4-12)11-16(28)30-19(17)26-20/h11-12,14H,1-10H2,(H,25,26,29)/b27-15-.
What are the key properties of 5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 439.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethyl)-2-[[4-(trifluoromethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58925945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).