2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H20F2N2O6 — CID 17472482

IUPAC2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)NC1c1ccc(F)cc1F
InChIInChI=1S/C22H20F2N2O6/c1-12-19(21(27)30-8-7-29-2)20(15-5-3-13(23)9-16(15)24)25-22(28)26(12)14-4-6-17-18(10-14)32-11-31-17/h3-6,9-10,20H,7-8,11H2,1-2H3,(H,25,28)
InChIKeyKIQGTXHUAPJWCT-UHFFFAOYSA-N
MW446.41 g/mol
LogP3.43
Rot. Bonds6

About 2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 17472482) has the molecular formula C22H20F2N2O6 and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID17472482
Molecular FormulaC22H20F2N2O6
Molecular Weight446.41 g/mol
Exact Mass446.13
IUPAC Name2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)NC1c1ccc(F)cc1F
InChIInChI=1S/C22H20F2N2O6/c1-12-19(21(27)30-8-7-29-2)20(15-5-3-13(23)9-16(15)24)25-22(28)26(12)14-4-6-17-18(10-14)32-11-31-17/h3-6,9-10,20H,7-8,11H2,1-2H3,(H,25,28)
InChIKeyKIQGTXHUAPJWCT-UHFFFAOYSA-N
XLogP3.43
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 17472482) is 2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)NC1c1ccc(F)cc1F.
What is the InChIKey of 2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KIQGTXHUAPJWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O6/c1-12-19(21(27)30-8-7-29-2)20(15-5-3-13(23)9-16(15)24)25-22(28)26(12)14-4-6-17-18(10-14)32-11-31-17/h3-6,9-10,20H,7-8,11H2,1-2H3,(H,25,28).
What are the key properties of 2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 446.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(1,3-benzodioxol-5-yl)-6-(2,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 17472482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).