ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C23H25Cl2N3O2S — CID 126342245

IUPACethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccc(Cl)cc2Cl)=N[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C23H25Cl2N3O2S/c1-5-30-22(29)20-14(2)26-23(31-13-16-6-9-17(24)12-19(16)25)27-21(20)15-7-10-18(11-8-15)28(3)4/h6-12,21H,5,13H2,1-4H3,(H,26,27)/t21-/m1/s1
InChIKeyMDLXDTAOZRBNBY-OAQYLSRUSA-N
MW478.45 g/mol
LogP5.83
Rot. Bonds6

About ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 126342245) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID126342245
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC Nameethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccc(Cl)cc2Cl)=N[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C23H25Cl2N3O2S/c1-5-30-22(29)20-14(2)26-23(31-13-16-6-9-17(24)12-19(16)25)27-21(20)15-7-10-18(11-8-15)28(3)4/h6-12,21H,5,13H2,1-4H3,(H,26,27)/t21-/m1/s1
InChIKeyMDLXDTAOZRBNBY-OAQYLSRUSA-N
XLogP5.83
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-ethoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126342932
ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 25187360
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664998
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585650
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 124531678
4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 2767541
ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 126001344

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 126342245) is ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCc2ccc(Cl)cc2Cl)=N[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MDLXDTAOZRBNBY-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S/c1-5-30-22(29)20-14(2)26-23(31-13-16-6-9-17(24)12-19(16)25)27-21(20)15-7-10-18(11-8-15)28(3)4/h6-12,21H,5,13H2,1-4H3,(H,26,27)/t21-/m1/s1.
What are the key properties of ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 478.45 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 126342245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).