2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid

C21H23ClN4O2S2 — CID 72735052

IUPAC2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)cs2)n1)C(=O)O
InChIInChI=1S/C21H23ClN4O2S2/c1-2-3-4-8-11-16(19(27)28)30-21-24-17(22)12-18(26-21)25-20-23-15(13-29-20)14-9-6-5-7-10-14/h5-7,9-10,12-13,16H,2-4,8,11H2,1H3,(H,27,28)(H,23,24,25,26)
InChIKeyYJPASFGBZHPHCG-UHFFFAOYSA-N
MW463.03 g/mol
LogP6.51
Rot. Bonds11

About 2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 72735052) has the molecular formula C21H23ClN4O2S2 and a molecular weight of 463.03 g/mol. Its IUPAC name is 2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID72735052
Molecular FormulaC21H23ClN4O2S2
Molecular Weight463.03 g/mol
Exact Mass462.10
IUPAC Name2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)cs2)n1)C(=O)O
InChIInChI=1S/C21H23ClN4O2S2/c1-2-3-4-8-11-16(19(27)28)30-21-24-17(22)12-18(26-21)25-20-23-15(13-29-20)14-9-6-5-7-10-14/h5-7,9-10,12-13,16H,2-4,8,11H2,1H3,(H,27,28)(H,23,24,25,26)
InChIKeyYJPASFGBZHPHCG-UHFFFAOYSA-N
XLogP6.51
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.03
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid (CID 72735052) is 2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)cs2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is YJPASFGBZHPHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S2/c1-2-3-4-8-11-16(19(27)28)30-21-24-17(22)12-18(26-21)25-20-23-15(13-29-20)14-9-6-5-7-10-14/h5-7,9-10,12-13,16H,2-4,8,11H2,1H3,(H,27,28)(H,23,24,25,26).
What are the key properties of 2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 463.03 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 72735052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).