ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

C19H25ClN2O2S — CID 25187360

IUPACethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCSC1=NC(c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C19H25ClN2O2S/c1-4-6-7-12-25-19-21-13(3)16(18(23)24-5-2)17(22-19)14-8-10-15(20)11-9-14/h8-11,17H,4-7,12H2,1-3H3,(H,21,22)
InChIKeyZYUUQFPZTJGGEH-UHFFFAOYSA-N
MW380.94 g/mol
LogP5.10
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 25187360) has the molecular formula C19H25ClN2O2S and a molecular weight of 380.94 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID25187360
Molecular FormulaC19H25ClN2O2S
Molecular Weight380.94 g/mol
Exact Mass380.13
IUPAC Nameethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCSC1=NC(c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C19H25ClN2O2S/c1-4-6-7-12-25-19-21-13(3)16(18(23)24-5-2)17(22-19)14-8-10-15(20)11-9-14/h8-11,17H,4-7,12H2,1-3H3,(H,21,22)
InChIKeyZYUUQFPZTJGGEH-UHFFFAOYSA-N
XLogP5.10
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572539
ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126342245
ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 126001344
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954
ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 2308009
ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761569
3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 3514604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 25187360) is ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CCCCCSC1=NC(c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZYUUQFPZTJGGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2S/c1-4-6-7-12-25-19-21-13(3)16(18(23)24-5-2)17(22-19)14-8-10-15(20)11-9-14/h8-11,17H,4-7,12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 380.94 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25187360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).