ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C18H20Cl2N2O5S — CID 42914682

IUPACethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CCS(=O)(=O)C2)C(=O)NC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N2O5S/c1-3-27-17(23)15-10(2)22(12-6-7-28(25,26)9-12)18(24)21-16(15)11-4-5-13(19)14(20)8-11/h4-5,8,12,16H,3,6-7,9H2,1-2H3,(H,21,24)
InChIKeyXQGHXIVKMOFOEK-UHFFFAOYSA-N
MW447.34 g/mol
LogP3.08
Rot. Bonds4

About ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42914682) has the molecular formula C18H20Cl2N2O5S and a molecular weight of 447.34 g/mol. Its IUPAC name is ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42914682
Molecular FormulaC18H20Cl2N2O5S
Molecular Weight447.34 g/mol
Exact Mass446.05
IUPAC Nameethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CCS(=O)(=O)C2)C(=O)NC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N2O5S/c1-3-27-17(23)15-10(2)22(12-6-7-28(25,26)9-12)18(24)21-16(15)11-4-5-13(19)14(20)8-11/h4-5,8,12,16H,3,6-7,9H2,1-2H3,(H,21,24)
InChIKeyXQGHXIVKMOFOEK-UHFFFAOYSA-N
XLogP3.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 39902578
methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914688
ethyl (6S)-3-cyclopropyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086174
ethyl (6R)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651031
ethyl (6R)-3-cyclopropyl-6-(2,4-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651025
ethyl 3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17499015
diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 42962538
methyl 6-(3,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17476927
ethyl 3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42914661
2-methoxyethyl (6S)-6-(4-chlorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651181
ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42821689
ethyl (6S)-6-[4-(cyanomethoxy)phenyl]-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086188

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42914682) is ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C2CCS(=O)(=O)C2)C(=O)NC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XQGHXIVKMOFOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O5S/c1-3-27-17(23)15-10(2)22(12-6-7-28(25,26)9-12)18(24)21-16(15)11-4-5-13(19)14(20)8-11/h4-5,8,12,16H,3,6-7,9H2,1-2H3,(H,21,24).
What are the key properties of ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 447.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42914682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).