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

C15H16ClN3O2S — CID 155556924

IUPAC3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESCc1cccc(Nc2cc(Cl)nc(SCCC(=O)O)n2)c1C
InChIInChI=1S/C15H16ClN3O2S/c1-9-4-3-5-11(10(9)2)17-13-8-12(16)18-15(19-13)22-7-6-14(20)21/h3-5,8H,6-7H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyZGUZSFPMEANCQE-UHFFFAOYSA-N
MW337.83 g/mol
LogP4.06
Rot. Bonds6

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

3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid (PubChem CID 155556924) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid
PubChem CID155556924
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESCc1cccc(Nc2cc(Cl)nc(SCCC(=O)O)n2)c1C
InChIInChI=1S/C15H16ClN3O2S/c1-9-4-3-5-11(10(9)2)17-13-8-12(16)18-15(19-13)22-7-6-14(20)21/h3-5,8H,6-7H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyZGUZSFPMEANCQE-UHFFFAOYSA-N
XLogP4.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid (CID 155556924) is 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid is Cc1cccc(Nc2cc(Cl)nc(SCCC(=O)O)n2)c1C.
What is the InChIKey of 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid?
The InChIKey is ZGUZSFPMEANCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-9-4-3-5-11(10(9)2)17-13-8-12(16)18-15(19-13)22-7-6-14(20)21/h3-5,8H,6-7H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid?
3-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid has a molecular weight of 337.83 g/mol, XLogP of 4.06, 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-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 155556924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).