methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

C17H20N2O5S — CID 5102795

IUPACmethyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20N2O5S/c1-9-14(16(21)24-5)15(19(10(2)20)17(25)18-9)11-6-7-12(22-3)13(8-11)23-4/h6-8,15H,1-5H3,(H,18,25)
InChIKeyHHERILGCPRNSMV-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.93
Rot. Bonds4

About methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 5102795) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
PubChem CID5102795
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Namemethyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20N2O5S/c1-9-14(16(21)24-5)15(19(10(2)20)17(25)18-9)11-6-7-12(22-3)13(8-11)23-4/h6-8,15H,1-5H3,(H,18,25)
InChIKeyHHERILGCPRNSMV-UHFFFAOYSA-N
XLogP1.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (CID 5102795) is methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HHERILGCPRNSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-9-14(16(21)24-5)15(19(10(2)20)17(25)18-9)11-6-7-12(22-3)13(8-11)23-4/h6-8,15H,1-5H3,(H,18,25).
What are the key properties of methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5102795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).