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

C18H22ClN3O2S — CID 24816384

IUPAC2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIInChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyCDBPVIZQDYDVOE-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.23
Rot. Bonds8

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

2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid (PubChem CID 24816384) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid
PubChem CID24816384
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIInChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyCDBPVIZQDYDVOE-UHFFFAOYSA-N
XLogP5.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid (CID 24816384) is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid is CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid?
The InChIKey is CDBPVIZQDYDVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-4-5-9-14(17(23)24)25-18-21-15(19)10-16(22-18)20-13-8-6-7-11(2)12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid?
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylhexanoic acid has a molecular weight of 379.91 g/mol, XLogP of 5.23, 8 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]sulfanylhexanoic acid is sourced from PubChem (CID 24816384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).