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

C23H24F2N2O4 — CID 24954565

IUPAC5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(COc2nc(C(F)F)nc3oc(=O)cc(CCC4CCCC4)c23)cc1
InChIInChI=1S/C23H24F2N2O4/c1-29-17-10-7-15(8-11-17)13-30-22-19-16(9-6-14-4-2-3-5-14)12-18(28)31-23(19)27-21(26-22)20(24)25/h7-8,10-12,14,20H,2-6,9,13H2,1H3
InChIKeyYFDBSFVNENISPR-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.23
Rot. Bonds8

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

5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one (PubChem CID 24954565) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
PubChem CID24954565
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(COc2nc(C(F)F)nc3oc(=O)cc(CCC4CCCC4)c23)cc1
InChIInChI=1S/C23H24F2N2O4/c1-29-17-10-7-15(8-11-17)13-30-22-19-16(9-6-14-4-2-3-5-14)12-18(28)31-23(19)27-21(26-22)20(24)25/h7-8,10-12,14,20H,2-6,9,13H2,1H3
InChIKeyYFDBSFVNENISPR-UHFFFAOYSA-N
XLogP5.23
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one (CID 24954565) is 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one is COc1ccc(COc2nc(C(F)F)nc3oc(=O)cc(CCC4CCCC4)c23)cc1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The InChIKey is YFDBSFVNENISPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-29-17-10-7-15(8-11-17)13-30-22-19-16(9-6-14-4-2-3-5-14)12-18(28)31-23(19)27-21(26-22)20(24)25/h7-8,10-12,14,20H,2-6,9,13H2,1H3.
What are the key properties of 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one has a molecular weight of 430.45 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethyl)-2-(difluoromethyl)-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 24954565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).