2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one

C22H25FN2O4 — CID 58187665

IUPAC2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one
SMILESCCCCCc1cc(=O)oc2nc(C(C)F)nc(OCc3ccc(OC)cc3)c12
InChIInChI=1S/C22H25FN2O4/c1-4-5-6-7-16-12-18(26)29-22-19(16)21(24-20(25-22)14(2)23)28-13-15-8-10-17(27-3)11-9-15/h8-12,14H,4-7,13H2,1-3H3
InChIKeyXEXNBTGORVNYRR-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.93
Rot. Bonds9

About 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one

2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one (PubChem CID 58187665) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one
PubChem CID58187665
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one
SMILESCCCCCc1cc(=O)oc2nc(C(C)F)nc(OCc3ccc(OC)cc3)c12
InChIInChI=1S/C22H25FN2O4/c1-4-5-6-7-16-12-18(26)29-22-19(16)21(24-20(25-22)14(2)23)28-13-15-8-10-17(27-3)11-9-15/h8-12,14H,4-7,13H2,1-3H3
InChIKeyXEXNBTGORVNYRR-UHFFFAOYSA-N
XLogP4.93
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one (CID 58187665) is 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one is CCCCCc1cc(=O)oc2nc(C(C)F)nc(OCc3ccc(OC)cc3)c12.
What is the InChIKey of 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
The InChIKey is XEXNBTGORVNYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-4-5-6-7-16-12-18(26)29-22-19(16)21(24-20(25-22)14(2)23)28-13-15-8-10-17(27-3)11-9-15/h8-12,14H,4-7,13H2,1-3H3.
What are the key properties of 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one has a molecular weight of 400.45 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58187665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).