methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C17H17BrN4O2S — CID 42032175

IUPACmethyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=S)N[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H17BrN4O2S/c1-10-14(16(23)24-3)15(11-8-19-21(2)9-11)20-17(25)22(10)13-6-4-5-12(18)7-13/h4-9,15H,1-3H3,(H,20,25)/t15-/m1/s1
InChIKeyZTKCQGWIEKPTOR-OAHLLOKOSA-N
MW421.32 g/mol
LogP3.07
Rot. Bonds3

About methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42032175) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42032175
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Namemethyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=S)N[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H17BrN4O2S/c1-10-14(16(23)24-3)15(11-8-19-21(2)9-11)20-17(25)22(10)13-6-4-5-12(18)7-13/h4-9,15H,1-3H3,(H,20,25)/t15-/m1/s1
InChIKeyZTKCQGWIEKPTOR-OAHLLOKOSA-N
XLogP3.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-bromophenyl)-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108649
methyl (6S)-6-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25477031
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl (6S)-3-(3,4-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650948
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
methyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970077
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
methyl 4-[5-(dimethylcarbamoyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994806
methyl (6R)-6-(2,3-dimethoxyphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650144

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42032175) is methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=S)N[C@@H]1c1cnn(C)c1.
What is the InChIKey of methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZTKCQGWIEKPTOR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-10-14(16(23)24-3)15(11-8-19-21(2)9-11)20-17(25)22(10)13-6-4-5-12(18)7-13/h4-9,15H,1-3H3,(H,20,25)/t15-/m1/s1.
What are the key properties of methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42032175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).