2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N2O5 — CID 2863253

IUPAC2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H24N2O5/c1-4-12(5-2)9-24-18(22)16-11(3)20-19(23)21-17(16)13-6-7-14-15(8-13)26-10-25-14/h6-8,12,17H,4-5,9-10H2,1-3H3,(H2,20,21,23)
InChIKeyJYHWSOXEZYHUSR-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.02
Rot. Bonds6

About 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2863253) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2863253
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H24N2O5/c1-4-12(5-2)9-24-18(22)16-11(3)20-19(23)21-17(16)13-6-7-14-15(8-13)26-10-25-14/h6-8,12,17H,4-5,9-10H2,1-3H3,(H2,20,21,23)
InChIKeyJYHWSOXEZYHUSR-UHFFFAOYSA-N
XLogP3.02
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2863253) is 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JYHWSOXEZYHUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-4-12(5-2)9-24-18(22)16-11(3)20-19(23)21-17(16)13-6-7-14-15(8-13)26-10-25-14/h6-8,12,17H,4-5,9-10H2,1-3H3,(H2,20,21,23).
What are the key properties of 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2863253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).