methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C18H24N2O3S — CID 56588729

IUPACmethyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=S)NC1c1cccc(OC)c1
InChIInChI=1S/C18H24N2O3S/c1-11(2)10-20-12(3)15(17(21)23-5)16(19-18(20)24)13-7-6-8-14(9-13)22-4/h6-9,11,16H,10H2,1-5H3,(H,19,24)
InChIKeyLKUJPOBLIMMUNF-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.03
Rot. Bonds5

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

methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 56588729) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID56588729
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Namemethyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=S)NC1c1cccc(OC)c1
InChIInChI=1S/C18H24N2O3S/c1-11(2)10-20-12(3)15(17(21)23-5)16(19-18(20)24)13-7-6-8-14(9-13)22-4/h6-9,11,16H,10H2,1-5H3,(H,19,24)
InChIKeyLKUJPOBLIMMUNF-UHFFFAOYSA-N
XLogP3.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

3-[(6S)-5-methoxycarbonyl-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863994
methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863452
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42935310
methyl (6R)-6-(3-fluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449360
2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5224455
2-methylpropyl (6R)-6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812804
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
methyl (6S)-6-(3-bromo-4-fluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448994
methyl (6S)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-naphthalen-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863428
propan-2-yl (4S)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 958458
methyl (6S)-3-(2-methoxyphenyl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650006

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 56588729) is methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(CC(C)C)C(=S)NC1c1cccc(OC)c1.
What is the InChIKey of methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LKUJPOBLIMMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-11(2)10-20-12(3)15(17(21)23-5)16(19-18(20)24)13-7-6-8-14(9-13)22-4/h6-9,11,16H,10H2,1-5H3,(H,19,24).
What are the key properties of methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 56588729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).