2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid

C16H18ClN3O2S — CID 11978570

IUPAC2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCc1cccc(Nc2cc(Cl)nc(SC(C)(C)C(=O)O)n2)c1C
InChIInChI=1S/C16H18ClN3O2S/c1-9-6-5-7-11(10(9)2)18-13-8-12(17)19-15(20-13)23-16(3,4)14(21)22/h5-8H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyCWFCVRFNGHBTKX-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.45
Rot. Bonds5

About 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid

2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 11978570) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid
PubChem CID11978570
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCc1cccc(Nc2cc(Cl)nc(SC(C)(C)C(=O)O)n2)c1C
InChIInChI=1S/C16H18ClN3O2S/c1-9-6-5-7-11(10(9)2)18-13-8-12(17)19-15(20-13)23-16(3,4)14(21)22/h5-8H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyCWFCVRFNGHBTKX-UHFFFAOYSA-N
XLogP4.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pirinixic Acid
CID 5694
2-((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)-N-(2-hydroxyethyl)acetamide
CID 68851
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid
CID 24816385
Aronixil
CID 170355
2-[4-Chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
CID 155560868
2-{[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetic acid
CID 24828806
ethyl 2-{[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetate
CID 24971272
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)propanoic acid
CID 11978565
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)hexanoic acid
CID 24816384
2-[4-Chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
CID 25179909
Ethyl 2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoate
CID 44593531
Ethyl 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)-2-phenylacetate
CID 24971273

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid (CID 11978570) is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid is Cc1cccc(Nc2cc(Cl)nc(SC(C)(C)C(=O)O)n2)c1C.
What is the InChIKey of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is CWFCVRFNGHBTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-9-6-5-7-11(10(9)2)18-13-8-12(17)19-15(20-13)23-16(3,4)14(21)22/h5-8H,1-4H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid?
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 351.86 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 11978570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).