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

C20H23F2N3O4 — CID 59389431

IUPAC5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCC(F)(F)CC3)nc2o1
InChIInChI=1S/C20H23F2N3O4/c21-20(22)9-7-14(8-10-20)25-29-19-23-17(27)16-13(6-5-12-3-1-2-4-12)11-15(26)28-18(16)24-19/h11-12H,1-10H2,(H,23,24,27)
InChIKeyQSNPANSCLWRJBS-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.94
Rot. Bonds5

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

5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59389431) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59389431
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCC(F)(F)CC3)nc2o1
InChIInChI=1S/C20H23F2N3O4/c21-20(22)9-7-14(8-10-20)25-29-19-23-17(27)16-13(6-5-12-3-1-2-4-12)11-15(26)28-18(16)24-19/h11-12H,1-10H2,(H,23,24,27)
InChIKeyQSNPANSCLWRJBS-UHFFFAOYSA-N
XLogP3.94
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.94
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-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59389431) is 5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCC(F)(F)CC3)nc2o1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is QSNPANSCLWRJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c21-20(22)9-7-14(8-10-20)25-29-19-23-17(27)16-13(6-5-12-3-1-2-4-12)11-15(26)28-18(16)24-19/h11-12H,1-10H2,(H,23,24,27).
What are the key properties of 5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(2-cyclopentylethyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 407.42 g/mol, XLogP of 3.94, 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-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59389431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).