ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate

C18H22N2O4S — CID 5183677

IUPACethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)CSC1=NC(c2ccccc2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C18H22N2O4S/c1-4-23-14(21)11-25-18-19-12(3)15(17(22)24-5-2)16(20-18)13-9-7-6-8-10-13/h6-10,16H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyCSFLTOKYCLUEIU-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.82
Rot. Bonds6

About ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 5183677) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID5183677
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)CSC1=NC(c2ccccc2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C18H22N2O4S/c1-4-23-14(21)11-25-18-19-12(3)15(17(22)24-5-2)16(20-18)13-9-7-6-8-10-13/h6-10,16H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyCSFLTOKYCLUEIU-UHFFFAOYSA-N
XLogP2.82
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2,7-dimethyl-3-oxo-5-phenyl-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 2768116
ethyl 7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
2-((5-(Ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetic acid
CID 657851
1,4-Dihydro-6-methyl-2-(methylthio)-4-(3-nitrophenyl)-5-pyrimidinecarboxylic acid, ethyl ester
CID 4028144
6-Methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one
CID 10044215
1,4-Dihydro-6-methyl-4-(3-nitrophenyl)-2-[(phenylmethyl)thio]-5-pyrimidinecarboxylic acid, ethyl ester
CID 13975872
2-(Ethylsulfanyl)ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3091644
Ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 14097252
Ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 14097253
Ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 14097255
ethyl 4-methyl-2-(methylamino)-6-phenyl-6H-1,3-thiazine-5-carboxylate
CID 135455119
Ethyl 1,4-dimethyl-2-(methylsulfanyl)-6-phenyl-1,6-dihydro-5-pyrimidinecarboxylate
CID 3934007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate (CID 5183677) is ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)CSC1=NC(c2ccccc2)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is CSFLTOKYCLUEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-23-14(21)11-25-18-19-12(3)15(17(22)24-5-2)16(20-18)13-9-7-6-8-10-13/h6-10,16H,4-5,11H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5183677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).