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

C16H19ClN2O2S — CID 17464793

IUPACethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)C(c2ccc(Cl)cc2)N(C)C(=S)N1C
InChIInChI=1S/C16H19ClN2O2S/c1-5-21-15(20)14-10(2)13(18(3)16(22)19(14)4)11-6-8-12(17)9-7-11/h6-9,13H,5H2,1-4H3
InChIKeyZSQLWNDLBYNFMU-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.38
Rot. Bonds3

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

ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate (PubChem CID 17464793) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate
PubChem CID17464793
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Nameethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)C(c2ccc(Cl)cc2)N(C)C(=S)N1C
InChIInChI=1S/C16H19ClN2O2S/c1-5-21-15(20)14-10(2)13(18(3)16(22)19(14)4)11-6-8-12(17)9-7-11/h6-9,13H,5H2,1-4H3
InChIKeyZSQLWNDLBYNFMU-UHFFFAOYSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.38
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

methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 139237803
ethyl 2-(4-chlorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 102130026
ethyl 5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 102527518
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
CID 88729785
(4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
CID 2077863
ethyl (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54739891
ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 7003889
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 2-(4-chlorophenyl)-3-methylimidazole-4-carboxylate
CID 122476726
diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 71675639
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate (CID 17464793) is ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)C(c2ccc(Cl)cc2)N(C)C(=S)N1C.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate?
The InChIKey is ZSQLWNDLBYNFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-5-21-15(20)14-10(2)13(18(3)16(22)19(14)4)11-6-8-12(17)9-7-11/h6-9,13H,5H2,1-4H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate?
ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate has a molecular weight of 338.86 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate is sourced from PubChem (CID 17464793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).