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

C22H30ClN3O2S — CID 24828801

IUPAC2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid
SMILESCCCCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIInChI=1S/C22H30ClN3O2S/c1-4-5-6-7-8-9-13-18(21(27)28)29-22-25-19(23)14-20(26-22)24-17-12-10-11-15(2)16(17)3/h10-12,14,18H,4-9,13H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyQYKUCVDFRJUBBG-UHFFFAOYSA-N
MW436.02 g/mol
LogP6.79
Rot. Bonds12

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

2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid (PubChem CID 24828801) has the molecular formula C22H30ClN3O2S and a molecular weight of 436.02 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid
PubChem CID24828801
Molecular FormulaC22H30ClN3O2S
Molecular Weight436.02 g/mol
Exact Mass435.17
IUPAC Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid
SMILESCCCCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIInChI=1S/C22H30ClN3O2S/c1-4-5-6-7-8-9-13-18(21(27)28)29-22-25-19(23)14-20(26-22)24-17-12-10-11-15(2)16(17)3/h10-12,14,18H,4-9,13H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyQYKUCVDFRJUBBG-UHFFFAOYSA-N
XLogP6.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid?
The IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid (CID 24828801) is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid?
The canonical SMILES for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid is CCCCCCCCC(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]sulfanyldecanoic acid?
The InChIKey is QYKUCVDFRJUBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2S/c1-4-5-6-7-8-9-13-18(21(27)28)29-22-25-19(23)14-20(26-22)24-17-12-10-11-15(2)16(17)3/h10-12,14,18H,4-9,13H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid?
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyldecanoic acid has a molecular weight of 436.02 g/mol, XLogP of 6.79, 12 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]sulfanyldecanoic acid is sourced from PubChem (CID 24828801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).