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

C16H18N2O5 — CID 2999032

IUPACethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N2O5/c1-3-21-15(19)13-9(2)17-16(20)18-14(13)10-4-5-11-12(8-10)23-7-6-22-11/h4-5,8,14H,3,6-7H2,1-2H3,(H2,17,18,20)
InChIKeyRLQHKARIJHBUGY-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.65
Rot. Bonds3

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

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2999032) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2999032
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N2O5/c1-3-21-15(19)13-9(2)17-16(20)18-14(13)10-4-5-11-12(8-10)23-7-6-22-11/h4-5,8,14H,3,6-7H2,1-2H3,(H2,17,18,20)
InChIKeyRLQHKARIJHBUGY-UHFFFAOYSA-N
XLogP1.65
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2999032) is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RLQHKARIJHBUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-3-21-15(19)13-9(2)17-16(20)18-14(13)10-4-5-11-12(8-10)23-7-6-22-11/h4-5,8,14H,3,6-7H2,1-2H3,(H2,17,18,20).
What are the key properties of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2999032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).