ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H17ClN2O4 — CID 3157891

IUPACethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H17ClN2O4/c1-3-24-17(22)15-10(2)20-18(23)21-16(15)14-9-8-13(25-14)11-4-6-12(19)7-5-11/h4-9,16H,3H2,1-2H3,(H2,20,21,23)
InChIKeyAYONYHVJUMSQDN-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.79
Rot. Bonds4

About ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3157891) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3157891
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Nameethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H17ClN2O4/c1-3-24-17(22)15-10(2)20-18(23)21-16(15)14-9-8-13(25-14)11-4-6-12(19)7-5-11/h4-9,16H,3H2,1-2H3,(H2,20,21,23)
InChIKeyAYONYHVJUMSQDN-UHFFFAOYSA-N
XLogP3.79
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3157891) is ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AYONYHVJUMSQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-3-24-17(22)15-10(2)20-18(23)21-16(15)14-9-8-13(25-14)11-4-6-12(19)7-5-11/h4-9,16H,3H2,1-2H3,(H2,20,21,23).
What are the key properties of ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 360.80 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3157891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).