ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate

C16H14Cl2N2O3 — CID 126817802

IUPACethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)=Cc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C16H14Cl2N2O3/c1-3-23-16(22)11-8-19-14(20-15(11)21)9(2)6-10-4-5-12(17)13(18)7-10/h4-8H,3H2,1-2H3,(H,19,20,21)
InChIKeyMCSHMUJVWJGADB-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.81
Rot. Bonds4

About ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 126817802) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID126817802
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Nameethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)=Cc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C16H14Cl2N2O3/c1-3-23-16(22)11-8-19-14(20-15(11)21)9(2)6-10-4-5-12(17)13(18)7-10/h4-8H,3H2,1-2H3,(H,19,20,21)
InChIKeyMCSHMUJVWJGADB-UHFFFAOYSA-N
XLogP3.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate (CID 126817802) is ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(C)=Cc2ccc(Cl)c(Cl)c2)[nH]c1=O.
What is the InChIKey of ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MCSHMUJVWJGADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-3-23-16(22)11-8-19-14(20-15(11)21)9(2)6-10-4-5-12(17)13(18)7-10/h4-8H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 126817802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).