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

C23H20F2N2O6 — CID 44622121

IUPAC[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1nc(C(F)F)nc2oc(=O)cc(CCCC3CC3)c12
InChIInChI=1S/C23H20F2N2O6/c1-12(28)31-16-8-3-2-7-15(16)23(30)33-22-18-14(6-4-5-13-9-10-13)11-17(29)32-21(18)26-20(27-22)19(24)25/h2-3,7-8,11,13,19H,4-6,9-10H2,1H3
InChIKeyGFSUNMSOQYFCMW-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.40
Rot. Bonds8

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

[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate (PubChem CID 44622121) has the molecular formula C23H20F2N2O6 and a molecular weight of 458.42 g/mol. Its IUPAC name is [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate
PubChem CID44622121
Molecular FormulaC23H20F2N2O6
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1nc(C(F)F)nc2oc(=O)cc(CCCC3CC3)c12
InChIInChI=1S/C23H20F2N2O6/c1-12(28)31-16-8-3-2-7-15(16)23(30)33-22-18-14(6-4-5-13-9-10-13)11-17(29)32-21(18)26-20(27-22)19(24)25/h2-3,7-8,11,13,19H,4-6,9-10H2,1H3
InChIKeyGFSUNMSOQYFCMW-UHFFFAOYSA-N
XLogP4.40
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate?
The IUPAC name of [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate (CID 44622121) is [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate?
The canonical SMILES for [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1nc(C(F)F)nc2oc(=O)cc(CCCC3CC3)c12.
What is the InChIKey of [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate?
The InChIKey is GFSUNMSOQYFCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O6/c1-12(28)31-16-8-3-2-7-15(16)23(30)33-22-18-14(6-4-5-13-9-10-13)11-17(29)32-21(18)26-20(27-22)19(24)25/h2-3,7-8,11,13,19H,4-6,9-10H2,1H3.
What are the key properties of [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate?
[5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate has a molecular weight of 458.42 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-cyclopropylpropyl)-2-(difluoromethyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 44622121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).