ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

C17H20Cl2N2O2S — CID 126001344

IUPACethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCSC1=N[C@@H](c2cccc(Cl)c2Cl)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C17H20Cl2N2O2S/c1-4-9-24-17-20-10(3)13(16(22)23-5-2)15(21-17)11-7-6-8-12(18)14(11)19/h6-8,15H,4-5,9H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyZUQQHXOQWHRZBK-HNNXBMFYSA-N
MW387.33 g/mol
LogP4.97
Rot. Bonds5

About ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 126001344) has the molecular formula C17H20Cl2N2O2S and a molecular weight of 387.33 g/mol. Its IUPAC name is ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID126001344
Molecular FormulaC17H20Cl2N2O2S
Molecular Weight387.33 g/mol
Exact Mass386.06
IUPAC Nameethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCSC1=N[C@@H](c2cccc(Cl)c2Cl)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C17H20Cl2N2O2S/c1-4-9-24-17-20-10(3)13(16(22)23-5-2)15(21-17)11-7-6-8-12(18)14(11)19/h6-8,15H,4-5,9H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyZUQQHXOQWHRZBK-HNNXBMFYSA-N
XLogP4.97
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2,3-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 4648481
ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 164816655
ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 25187360
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-ethoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126342932
5-O-ethyl 3-O-(trideuterio(113C)methyl) 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 76973107
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 126001344) is ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CCCSC1=N[C@@H](c2cccc(Cl)c2Cl)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZUQQHXOQWHRZBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2S/c1-4-9-24-17-20-10(3)13(16(22)23-5-2)15(21-17)11-7-6-8-12(18)14(11)19/h6-8,15H,4-5,9H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 387.33 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 126001344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).