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

C26H32N4O2S — CID 163242875

IUPAC3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(C)c1-c1cc(CCC(N)CC(C)C)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C26H32N4O2S/c1-16(2)13-20(27)11-12-21-15-23(24-17(3)7-5-8-18(24)4)29-26(28-21)30-33-22-10-6-9-19(14-22)25(31)32/h5-10,14-16,20H,11-13,27H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyUPYCOAYNFDPYDJ-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.88
Rot. Bonds10

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

3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163242875) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
PubChem CID163242875
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(C)c1-c1cc(CCC(N)CC(C)C)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C26H32N4O2S/c1-16(2)13-20(27)11-12-21-15-23(24-17(3)7-5-8-18(24)4)29-26(28-21)30-33-22-10-6-9-19(14-22)25(31)32/h5-10,14-16,20H,11-13,27H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyUPYCOAYNFDPYDJ-UHFFFAOYSA-N
XLogP5.88
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid with MolForge

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Related Compounds

3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide
CID 174150491
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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163242871
3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 169233592
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-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163245512
3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243219
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-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 169233092
3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242777
3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167012398
3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167017322

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The IUPAC name of 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163242875) is 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.
What is the SMILES notation for 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The canonical SMILES for 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(CCC(N)CC(C)C)nc(NSc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The InChIKey is UPYCOAYNFDPYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-16(2)13-20(27)11-12-21-15-23(24-17(3)7-5-8-18(24)4)29-26(28-21)30-33-22-10-6-9-19(14-22)25(31)32/h5-10,14-16,20H,11-13,27H2,1-4H3,(H,31,32)(H,28,29,30).
What are the key properties of 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?
3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 464.64 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163242875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).