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

C22H25FN2O3 — CID 71097773

IUPAC2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one
SMILESCCCCCc1cc(=O)oc2nc(C(C)F)nc(OCc3ccc(C)cc3)c12
InChIInChI=1S/C22H25FN2O3/c1-4-5-6-7-17-12-18(26)28-22-19(17)21(24-20(25-22)15(3)23)27-13-16-10-8-14(2)9-11-16/h8-12,15H,4-7,13H2,1-3H3
InChIKeyJERSTKAYARMPLN-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.23
Rot. Bonds8

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

2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one (PubChem CID 71097773) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one
PubChem CID71097773
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one
SMILESCCCCCc1cc(=O)oc2nc(C(C)F)nc(OCc3ccc(C)cc3)c12
InChIInChI=1S/C22H25FN2O3/c1-4-5-6-7-17-12-18(26)28-22-19(17)21(24-20(25-22)15(3)23)27-13-16-10-8-14(2)9-11-16/h8-12,15H,4-7,13H2,1-3H3
InChIKeyJERSTKAYARMPLN-UHFFFAOYSA-N
XLogP5.23
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one (CID 71097773) is 2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one is CCCCCc1cc(=O)oc2nc(C(C)F)nc(OCc3ccc(C)cc3)c12.
What is the InChIKey of 2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
The InChIKey is JERSTKAYARMPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-4-5-6-7-17-12-18(26)28-22-19(17)21(24-20(25-22)15(3)23)27-13-16-10-8-14(2)9-11-16/h8-12,15H,4-7,13H2,1-3H3.
What are the key properties of 2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one has a molecular weight of 384.45 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroethyl)-4-[(4-methylphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71097773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).