2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid

C21H27ClN2O5S — CID 67844355

IUPAC2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid
SMILESCOc1cc(OC)nc(SC(CC(Oc2ccc(Cl)cc2C)C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C21H27ClN2O5S/c1-12-9-13(22)7-8-14(12)29-15(19(25)26)10-16(21(2,3)4)30-20-23-17(27-5)11-18(24-20)28-6/h7-9,11,15-16H,10H2,1-6H3,(H,25,26)
InChIKeyORTMMTURPBUACB-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.88
Rot. Bonds9

About 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid

2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid (PubChem CID 67844355) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid
PubChem CID67844355
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid
SMILESCOc1cc(OC)nc(SC(CC(Oc2ccc(Cl)cc2C)C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C21H27ClN2O5S/c1-12-9-13(22)7-8-14(12)29-15(19(25)26)10-16(21(2,3)4)30-20-23-17(27-5)11-18(24-20)28-6/h7-9,11,15-16H,10H2,1-6H3,(H,25,26)
InChIKeyORTMMTURPBUACB-UHFFFAOYSA-N
XLogP4.88
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid with MolForge

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Related Compounds

2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
CID 90997814
3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol
CID 18966215
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid
CID 154242025
5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 14601113
(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
CID 820742
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
3-(4-chloro-2-methylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133230900
(2R)-2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 100537046
2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 133230889
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid (CID 67844355) is 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid is COc1cc(OC)nc(SC(CC(Oc2ccc(Cl)cc2C)C(=O)O)C(C)(C)C)n1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid?
The InChIKey is ORTMMTURPBUACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-12-9-13(22)7-8-14(12)29-15(19(25)26)10-16(21(2,3)4)30-20-23-17(27-5)11-18(24-20)28-6/h7-9,11,15-16H,10H2,1-6H3,(H,25,26).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid?
2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid has a molecular weight of 454.98 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid is sourced from PubChem (CID 67844355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).