[2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate

C24H22F2N2O6 — CID 90994100

IUPAC[2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)COc1nc(C(F)F)nc2oc(=O)cc(CCCC3CC3)c12
InChIInChI=1S/C24H22F2N2O6/c1-13(29)33-18-8-3-2-7-16(18)17(30)12-32-23-20-15(6-4-5-14-9-10-14)11-19(31)34-24(20)28-22(27-23)21(25)26/h2-3,7-8,11,14,21H,4-6,9-10,12H2,1H3
InChIKeyPQAOXTUBEHTLRL-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.44
Rot. Bonds10

About [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate

[2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate (PubChem CID 90994100) has the molecular formula C24H22F2N2O6 and a molecular weight of 472.44 g/mol. Its IUPAC name is [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate
PubChem CID90994100
Molecular FormulaC24H22F2N2O6
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Name[2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)COc1nc(C(F)F)nc2oc(=O)cc(CCCC3CC3)c12
InChIInChI=1S/C24H22F2N2O6/c1-13(29)33-18-8-3-2-7-16(18)17(30)12-32-23-20-15(6-4-5-14-9-10-14)11-19(31)34-24(20)28-22(27-23)21(25)26/h2-3,7-8,11,14,21H,4-6,9-10,12H2,1H3
InChIKeyPQAOXTUBEHTLRL-UHFFFAOYSA-N
XLogP4.44
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate?
The IUPAC name of [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate (CID 90994100) is [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate.
What is the SMILES notation for [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate?
The canonical SMILES for [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)COc1nc(C(F)F)nc2oc(=O)cc(CCCC3CC3)c12.
What is the InChIKey of [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate?
The InChIKey is PQAOXTUBEHTLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O6/c1-13(29)33-18-8-3-2-7-16(18)17(30)12-32-23-20-15(6-4-5-14-9-10-14)11-19(31)34-24(20)28-22(27-23)21(25)26/h2-3,7-8,11,14,21H,4-6,9-10,12H2,1H3.
What are the key properties of [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate?
[2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate has a molecular weight of 472.44 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl]oxyacetyl]phenyl] acetate is sourced from PubChem (CID 90994100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).