2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

C28H33Cl2N3O4S — CID 18789237

IUPAC2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCSC1=NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCCOc2ccccc2)=C(COCCN2CCCCC2)N1
InChIInChI=1S/C28H33Cl2N3O4S/c1-38-28-31-24(19-35-15-14-33-12-6-3-7-13-33)25(26(32-28)20-10-11-22(29)23(30)18-20)27(34)37-17-16-36-21-8-4-2-5-9-21/h2,4-5,8-11,18,26H,3,6-7,12-17,19H2,1H3,(H,31,32)
InChIKeyWKKVEFJURCDCOD-UHFFFAOYSA-N
MW578.56 g/mol
LogP5.74
Rot. Bonds11

About 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18789237) has the molecular formula C28H33Cl2N3O4S and a molecular weight of 578.56 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18789237
Molecular FormulaC28H33Cl2N3O4S
Molecular Weight578.56 g/mol
Exact Mass577.16
IUPAC Name2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCSC1=NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCCOc2ccccc2)=C(COCCN2CCCCC2)N1
InChIInChI=1S/C28H33Cl2N3O4S/c1-38-28-31-24(19-35-15-14-33-12-6-3-7-13-33)25(26(32-28)20-10-11-22(29)23(30)18-20)27(34)37-17-16-36-21-8-4-2-5-9-21/h2,4-5,8-11,18,26H,3,6-7,12-17,19H2,1H3,(H,31,32)
InChIKeyWKKVEFJURCDCOD-UHFFFAOYSA-N
XLogP5.74
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789274
3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789228
3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 18789281
3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 18789238
3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 139909444
3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22005510
3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 18789240
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913068
1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]pyrrolidine
CID 2581947
diethyl 2,6-dimethyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 155516568
2-phenylethyl (6R)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983274
2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983275

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 18789237) is 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is CSC1=NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCCOc2ccccc2)=C(COCCN2CCCCC2)N1.
What is the InChIKey of 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WKKVEFJURCDCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O4S/c1-38-28-31-24(19-35-15-14-33-12-6-3-7-13-33)25(26(32-28)20-10-11-22(29)23(30)18-20)27(34)37-17-16-36-21-8-4-2-5-9-21/h2,4-5,8-11,18,26H,3,6-7,12-17,19H2,1H3,(H,31,32).
What are the key properties of 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 578.56 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18789237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).