5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C22H27F2N3O4 — CID 58187319

IUPAC5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC(F)(F)C1CCC(=NOc2nc3oc(=O)cc(CCC4CCCC4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H27F2N3O4/c1-22(23,24)15-8-10-16(11-9-15)27-31-21-25-19(29)18-14(7-6-13-4-2-3-5-13)12-17(28)30-20(18)26-21/h12-13,15H,2-11H2,1H3,(H,25,26,29)/b27-16-
InChIKeyPTMJNNRYKKFUGU-YUMHPJSZSA-N
MW435.47 g/mol
LogP4.58
Rot. Bonds6

About 5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58187319) has the molecular formula C22H27F2N3O4 and a molecular weight of 435.47 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58187319
Molecular FormulaC22H27F2N3O4
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC Name5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC(F)(F)C1CCC(=NOc2nc3oc(=O)cc(CCC4CCCC4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H27F2N3O4/c1-22(23,24)15-8-10-16(11-9-15)27-31-21-25-19(29)18-14(7-6-13-4-2-3-5-13)12-17(28)30-20(18)26-21/h12-13,15H,2-11H2,1H3,(H,25,26,29)/b27-16-
InChIKeyPTMJNNRYKKFUGU-YUMHPJSZSA-N
XLogP4.58
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.58
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-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58187319) is 5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC(F)(F)C1CCC(=NOc2nc3oc(=O)cc(CCC4CCCC4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is PTMJNNRYKKFUGU-YUMHPJSZSA-N. The full InChI is InChI=1S/C22H27F2N3O4/c1-22(23,24)15-8-10-16(11-9-15)27-31-21-25-19(29)18-14(7-6-13-4-2-3-5-13)12-17(28)30-20(18)26-21/h12-13,15H,2-11H2,1H3,(H,25,26,29)/b27-16-.
What are the key properties of 5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(2-cyclopentylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 435.47 g/mol, XLogP of 4.58, 6 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-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58187319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).