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

C21H26FN3O4 — CID 58187621

IUPAC5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC1(F)CCC(=NOc2nc3oc(=O)cc(CCC4CCCC4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H26FN3O4/c1-21(22)10-8-15(9-11-21)25-29-20-23-18(27)17-14(7-6-13-4-2-3-5-13)12-16(26)28-19(17)24-20/h12-13H,2-11H2,1H3,(H,23,24,27)/b25-15-
InChIKeyNJPPDIGNHBIEGF-MYYYXRDXSA-N
MW403.45 g/mol
LogP4.04
Rot. Bonds5

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

5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58187621) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58187621
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC1(F)CCC(=NOc2nc3oc(=O)cc(CCC4CCCC4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H26FN3O4/c1-21(22)10-8-15(9-11-21)25-29-20-23-18(27)17-14(7-6-13-4-2-3-5-13)12-16(26)28-19(17)24-20/h12-13H,2-11H2,1H3,(H,23,24,27)/b25-15-
InChIKeyNJPPDIGNHBIEGF-MYYYXRDXSA-N
XLogP4.04
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.04
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-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58187621) is 5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC1(F)CCC(=NOc2nc3oc(=O)cc(CCC4CCCC4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is NJPPDIGNHBIEGF-MYYYXRDXSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-21(22)10-8-15(9-11-21)25-29-20-23-18(27)17-14(7-6-13-4-2-3-5-13)12-16(26)28-19(17)24-20/h12-13H,2-11H2,1H3,(H,23,24,27)/b25-15-.
What are the key properties of 5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(2-cyclopentylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 403.45 g/mol, XLogP of 4.04, 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-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58187621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).