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

C15H15ClN2O5 — CID 3122681

IUPACethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H15ClN2O5/c1-2-21-14(19)12-9(6-16)17-15(20)18-13(12)8-3-4-10-11(5-8)23-7-22-10/h3-5,13H,2,6-7H2,1H3,(H2,17,18,20)
InChIKeyDZNVTPIBHGVHHB-UHFFFAOYSA-N
MW338.75 g/mol
LogP1.83
Rot. Bonds4

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

ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3122681) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3122681
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H15ClN2O5/c1-2-21-14(19)12-9(6-16)17-15(20)18-13(12)8-3-4-10-11(5-8)23-7-22-10/h3-5,13H,2,6-7H2,1H3,(H2,17,18,20)
InChIKeyDZNVTPIBHGVHHB-UHFFFAOYSA-N
XLogP1.83
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3122681) is ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DZNVTPIBHGVHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-2-21-14(19)12-9(6-16)17-15(20)18-13(12)8-3-4-10-11(5-8)23-7-22-10/h3-5,13H,2,6-7H2,1H3,(H2,17,18,20).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 338.75 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3122681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).