methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C24H28N2O5S — CID 17477298

IUPACmethyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)NC1c1cccc(OC)c1OC(C)C
InChIInChI=1S/C24H28N2O5S/c1-14(2)31-22-16(10-9-13-19(22)29-5)21-20(23(27)30-6)15(3)26(24(32)25-21)17-11-7-8-12-18(17)28-4/h7-14,21H,1-6H3,(H,25,32)
InChIKeyVTKFUGJRTLQTLL-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.37
Rot. Bonds7

About methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 17477298) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID17477298
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Namemethyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)NC1c1cccc(OC)c1OC(C)C
InChIInChI=1S/C24H28N2O5S/c1-14(2)31-22-16(10-9-13-19(22)29-5)21-20(23(27)30-6)15(3)26(24(32)25-21)17-11-7-8-12-18(17)28-4/h7-14,21H,1-6H3,(H,25,32)
InChIKeyVTKFUGJRTLQTLL-UHFFFAOYSA-N
XLogP4.37
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41462725
methyl (6S)-6-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649961
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650017
methyl (6S)-3-(2-methoxyphenyl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650006
methyl 4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24615376
methyl (6R)-6-(2,3-dimethoxyphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650144
methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41462930
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 17494874
methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25329913
prop-2-enyl (6R)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650070
prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650067
methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7954679

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 17477298) is methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccccc2OC)C(=S)NC1c1cccc(OC)c1OC(C)C.
What is the InChIKey of methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VTKFUGJRTLQTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-14(2)31-22-16(10-9-13-19(22)29-5)21-20(23(27)30-6)15(3)26(24(32)25-21)17-11-7-8-12-18(17)28-4/h7-14,21H,1-6H3,(H,25,32).
What are the key properties of methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyphenyl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 17477298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).