methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate

C25H28ClN3O2S — CID 163243082

IUPACmethyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2nc(Cl)c(C)c(-c3c(C)cccc3CCC(C)C)n2)c1
InChIInChI=1S/C25H28ClN3O2S/c1-15(2)12-13-18-9-6-8-16(3)21(18)22-17(4)23(26)28-25(27-22)29-32-20-11-7-10-19(14-20)24(30)31-5/h6-11,14-15H,12-13H2,1-5H3,(H,27,28,29)
InChIKeyWEQCGRVHEAZNJW-UHFFFAOYSA-N
MW470.04 g/mol
LogP6.91
Rot. Bonds8

About methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate

methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate (PubChem CID 163243082) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate
PubChem CID163243082
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC Namemethyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2nc(Cl)c(C)c(-c3c(C)cccc3CCC(C)C)n2)c1
InChIInChI=1S/C25H28ClN3O2S/c1-15(2)12-13-18-9-6-8-16(3)21(18)22-17(4)23(26)28-25(27-22)29-32-20-11-7-10-19(14-20)24(30)31-5/h6-11,14-15H,12-13H2,1-5H3,(H,27,28,29)
InChIKeyWEQCGRVHEAZNJW-UHFFFAOYSA-N
XLogP6.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate with MolForge

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Related Compounds

methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
CID 163243688
3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167017322
methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
CID 163242970
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
CID 163242642
3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163242875
3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243219
methyl 3-(2-methylpropylsulfanyl)benzoate
CID 118342668
methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate
CID 170381787
methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate
CID 163242808
3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 169233092
tert-butyl (6R,7R)-4-[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoyl]-6-hydroxy-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 167013911
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate?
The IUPAC name of methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate (CID 163243082) is methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate.
What is the SMILES notation for methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate?
The canonical SMILES for methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate is COC(=O)c1cccc(SNc2nc(Cl)c(C)c(-c3c(C)cccc3CCC(C)C)n2)c1.
What is the InChIKey of methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate?
The InChIKey is WEQCGRVHEAZNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-15(2)12-13-18-9-6-8-16(3)21(18)22-17(4)23(26)28-25(27-22)29-32-20-11-7-10-19(14-20)24(30)31-5/h6-11,14-15H,12-13H2,1-5H3,(H,27,28,29).
What are the key properties of methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate?
methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate has a molecular weight of 470.04 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate is sourced from PubChem (CID 163243082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).