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

C21H22F2N2O4 — CID 59343586

IUPAC2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one
SMILESCCCCCc1cc(=O)oc2nc(C(F)F)nc(OCc3ccc(OC)cc3)c12
InChIInChI=1S/C21H22F2N2O4/c1-3-4-5-6-14-11-16(26)29-21-17(14)20(24-19(25-21)18(22)23)28-12-13-7-9-15(27-2)10-8-13/h7-11,18H,3-6,12H2,1-2H3
InChIKeyYWBBBIUAVIRCRU-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.84
Rot. Bonds9

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

2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one (PubChem CID 59343586) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one
PubChem CID59343586
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one
SMILESCCCCCc1cc(=O)oc2nc(C(F)F)nc(OCc3ccc(OC)cc3)c12
InChIInChI=1S/C21H22F2N2O4/c1-3-4-5-6-14-11-16(26)29-21-17(14)20(24-19(25-21)18(22)23)28-12-13-7-9-15(27-2)10-8-13/h7-11,18H,3-6,12H2,1-2H3
InChIKeyYWBBBIUAVIRCRU-UHFFFAOYSA-N
XLogP4.84
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.84
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-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one (CID 59343586) is 2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one is CCCCCc1cc(=O)oc2nc(C(F)F)nc(OCc3ccc(OC)cc3)c12.
What is the InChIKey of 2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
The InChIKey is YWBBBIUAVIRCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-3-4-5-6-14-11-16(26)29-21-17(14)20(24-19(25-21)18(22)23)28-12-13-7-9-15(27-2)10-8-13/h7-11,18H,3-6,12H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one?
2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one has a molecular weight of 404.41 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]-5-pentylpyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 59343586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).