ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C16H18N2O5 — CID 2784318

IUPACethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O5/c1-4-21-15(19)13-9(2)18(3)16(20)17-14(13)10-5-6-11-12(7-10)23-8-22-11/h5-7,14H,4,8H2,1-3H3,(H,17,20)
InChIKeyRYSLAXNYFGOSGK-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.95
Rot. Bonds3

About ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2784318) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2784318
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O5/c1-4-21-15(19)13-9(2)18(3)16(20)17-14(13)10-5-6-11-12(7-10)23-8-22-11/h5-7,14H,4,8H2,1-3H3,(H,17,20)
InChIKeyRYSLAXNYFGOSGK-UHFFFAOYSA-N
XLogP1.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2784318) is ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RYSLAXNYFGOSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-4-21-15(19)13-9(2)18(3)16(20)17-14(13)10-5-6-11-12(7-10)23-8-22-11/h5-7,14H,4,8H2,1-3H3,(H,17,20).
What are the key properties of ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2784318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).