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

C27H34N4O3S — CID 163243219

IUPAC3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(C)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(N)CC(C)(C)C)c1C
InChIInChI=1S/C27H34N4O3S/c1-16-9-7-10-17(2)22(16)23-18(3)24(34-15-20(28)14-27(4,5)6)30-26(29-23)31-35-21-12-8-11-19(13-21)25(32)33/h7-13,20H,14-15,28H2,1-6H3,(H,32,33)(H,29,30,31)
InChIKeyPGTQXBVMQHFBHH-UHFFFAOYSA-N
MW494.66 g/mol
LogP6.03
Rot. Bonds9

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

3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163243219) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
PubChem CID163243219
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(C)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(N)CC(C)(C)C)c1C
InChIInChI=1S/C27H34N4O3S/c1-16-9-7-10-17(2)22(16)23-18(3)24(34-15-20(28)14-27(4,5)6)30-26(29-23)31-35-21-12-8-11-19(13-21)25(32)33/h7-13,20H,14-15,28H2,1-6H3,(H,32,33)(H,29,30,31)
InChIKeyPGTQXBVMQHFBHH-UHFFFAOYSA-N
XLogP6.03
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655676
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243247
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243129
3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243337
3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167017322
3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163244704
3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163242875
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-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)amino]sulfanylbenzoic acid
CID 163244100
3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 169233592
3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 163245698

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
The IUPAC name of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163243219) is 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid.
What is the SMILES notation for 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
The canonical SMILES for 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(N)CC(C)(C)C)c1C.
What is the InChIKey of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
The InChIKey is PGTQXBVMQHFBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-16-9-7-10-17(2)22(16)23-18(3)24(34-15-20(28)14-27(4,5)6)30-26(29-23)31-35-21-12-8-11-19(13-21)25(32)33/h7-13,20H,14-15,28H2,1-6H3,(H,32,33)(H,29,30,31).
What are the key properties of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 494.66 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163243219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).