methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate

C19H16N2O3S — CID 136863005

IUPACmethyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate
SMILESCOC(=O)c1c(O)n(-c2ccc(C)cc2)c(-c2ccccc2)nc1=S
InChIInChI=1S/C19H16N2O3S/c1-12-8-10-14(11-9-12)21-16(13-6-4-3-5-7-13)20-17(25)15(18(21)22)19(23)24-2/h3-11,22H,1-2H3
InChIKeyVRCXJHOJELCAID-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.07
Rot. Bonds3

About methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate

methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 136863005) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate
PubChem CID136863005
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate
SMILESCOC(=O)c1c(O)n(-c2ccc(C)cc2)c(-c2ccccc2)nc1=S
InChIInChI=1S/C19H16N2O3S/c1-12-8-10-14(11-9-12)21-16(13-6-4-3-5-7-13)20-17(25)15(18(21)22)19(23)24-2/h3-11,22H,1-2H3
InChIKeyVRCXJHOJELCAID-UHFFFAOYSA-N
XLogP4.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.07
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 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate (CID 136863005) is methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate is COC(=O)c1c(O)n(-c2ccc(C)cc2)c(-c2ccccc2)nc1=S.
What is the InChIKey of methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is VRCXJHOJELCAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-8-10-14(11-9-12)21-16(13-6-4-3-5-7-13)20-17(25)15(18(21)22)19(23)24-2/h3-11,22H,1-2H3.
What are the key properties of methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate?
methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 136863005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).