methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate

C15H17ClN2O2S — CID 139237803

IUPACmethyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-9-12(14(19)20-4)13(18(3)15(21)17(9)2)10-5-7-11(16)8-6-10/h5-8,13H,1-4H3
InChIKeyAQMKEPYKMJZWQR-UHFFFAOYSA-N
MW324.83 g/mol
LogP2.99
Rot. Bonds2

About methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate

methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate (PubChem CID 139237803) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
PubChem CID139237803
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Namemethyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-9-12(14(19)20-4)13(18(3)15(21)17(9)2)10-5-7-11(16)8-6-10/h5-8,13H,1-4H3
InChIKeyAQMKEPYKMJZWQR-UHFFFAOYSA-N
XLogP2.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
CID 2077863
ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate
CID 17464793
methyl 4-(4-methoxycarbonylphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 17421958
methyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103665
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527
methyl (6S)-6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 803222
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
dimethyl 4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 102146845
ethyl 2-(4-chlorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 102130026
(4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
CID 2339381
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373
methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide
CID 53444577

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate (CID 139237803) is methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
The InChIKey is AQMKEPYKMJZWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-9-12(14(19)20-4)13(18(3)15(21)17(9)2)10-5-7-11(16)8-6-10/h5-8,13H,1-4H3.
What are the key properties of methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate has a molecular weight of 324.83 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 139237803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).