5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one

C24H26F2N2O3 — CID 58187675

IUPAC5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
SMILESCCc1ccc(COc2nc(C(F)F)nc3oc(=O)cc(CCC4CCCC4)c23)cc1
InChIInChI=1S/C24H26F2N2O3/c1-2-15-7-9-17(10-8-15)14-30-23-20-18(12-11-16-5-3-4-6-16)13-19(29)31-24(20)28-22(27-23)21(25)26/h7-10,13,16,21H,2-6,11-12,14H2,1H3
InChIKeyFSGXLVWQWMEMFA-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.78
Rot. Bonds8

About 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one

5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one (PubChem CID 58187675) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
PubChem CID58187675
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
SMILESCCc1ccc(COc2nc(C(F)F)nc3oc(=O)cc(CCC4CCCC4)c23)cc1
InChIInChI=1S/C24H26F2N2O3/c1-2-15-7-9-17(10-8-15)14-30-23-20-18(12-11-16-5-3-4-6-16)13-19(29)31-24(20)28-22(27-23)21(25)26/h7-10,13,16,21H,2-6,11-12,14H2,1H3
InChIKeyFSGXLVWQWMEMFA-UHFFFAOYSA-N
XLogP5.78
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one (CID 58187675) is 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one is CCc1ccc(COc2nc(C(F)F)nc3oc(=O)cc(CCC4CCCC4)c23)cc1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The InChIKey is FSGXLVWQWMEMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-2-15-7-9-17(10-8-15)14-30-23-20-18(12-11-16-5-3-4-6-16)13-19(29)31-24(20)28-22(27-23)21(25)26/h7-10,13,16,21H,2-6,11-12,14H2,1H3.
What are the key properties of 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one has a molecular weight of 428.48 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-ethylphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58187675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).