3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid

C21H20ClN3O2S — CID 167017322

IUPAC3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCCc1c(Cl)nc(NSc2cccc(C(=O)O)c2)nc1-c1c(C)cccc1C
InChIInChI=1S/C21H20ClN3O2S/c1-4-16-18(17-12(2)7-5-8-13(17)3)23-21(24-19(16)22)25-28-15-10-6-9-14(11-15)20(26)27/h5-11H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyPXPQLSHRLUQCHV-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.79
Rot. Bonds6

About 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 167017322) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid
PubChem CID167017322
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCCc1c(Cl)nc(NSc2cccc(C(=O)O)c2)nc1-c1c(C)cccc1C
InChIInChI=1S/C21H20ClN3O2S/c1-4-16-18(17-12(2)7-5-8-13(17)3)23-21(24-19(16)22)25-28-15-10-6-9-14(11-15)20(26)27/h5-11H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyPXPQLSHRLUQCHV-UHFFFAOYSA-N
XLogP5.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 169233092
3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243219
methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate
CID 163243082
3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163242875
methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
CID 163243688
3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163244668
3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 169233592
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
CID 163242642
3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163244704
3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163242871
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167012408
3-[[4-(2,6-dimethylphenyl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-5-yloxy)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163245804

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
The IUPAC name of 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 167017322) is 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid is CCc1c(Cl)nc(NSc2cccc(C(=O)O)c2)nc1-c1c(C)cccc1C.
What is the InChIKey of 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
The InChIKey is PXPQLSHRLUQCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-4-16-18(17-12(2)7-5-8-13(17)3)23-21(24-19(16)22)25-28-15-10-6-9-14(11-15)20(26)27/h5-11H,4H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 413.93 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 167017322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).