2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid

C24H26ClN3O2S — CID 25179909

IUPAC2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)C(=O)O
InChIInChI=1S/C24H26ClN3O2S/c1-2-3-4-8-11-20(23(29)30)31-24-27-21(25)16-22(28-24)26-19-14-12-18(13-15-19)17-9-6-5-7-10-17/h5-7,9-10,12-16,20H,2-4,8,11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyMLNIGXYHGQLWLD-UHFFFAOYSA-N
MW456.01 g/mol
LogP7.06
Rot. Bonds11

About 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 25179909) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID25179909
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)C(=O)O
InChIInChI=1S/C24H26ClN3O2S/c1-2-3-4-8-11-20(23(29)30)31-24-27-21(25)16-22(28-24)26-19-14-12-18(13-15-19)17-9-6-5-7-10-17/h5-7,9-10,12-16,20H,2-4,8,11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyMLNIGXYHGQLWLD-UHFFFAOYSA-N
XLogP7.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 57.06
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-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid (CID 25179909) is 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is MLNIGXYHGQLWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-2-3-4-8-11-20(23(29)30)31-24-27-21(25)16-22(28-24)26-19-14-12-18(13-15-19)17-9-6-5-7-10-17/h5-7,9-10,12-16,20H,2-4,8,11H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 456.01 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 25179909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).