2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid

C26H30N2O4S — CID 25179907

IUPAC2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIInChI=1S/C26H30N2O4S/c1-2-3-14-22(25(29)30)33-26-27-23(31-17-15-20-10-6-4-7-11-20)19-24(28-26)32-18-16-21-12-8-5-9-13-21/h4-13,19,22H,2-3,14-18H2,1H3,(H,29,30)
InChIKeyKYRBYBXVVWQIJQ-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.46
Rot. Bonds14

About 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid

2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid (PubChem CID 25179907) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid
PubChem CID25179907
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIInChI=1S/C26H30N2O4S/c1-2-3-14-22(25(29)30)33-26-27-23(31-17-15-20-10-6-4-7-11-20)19-24(28-26)32-18-16-21-12-8-5-9-13-21/h4-13,19,22H,2-3,14-18H2,1H3,(H,29,30)
InChIKeyKYRBYBXVVWQIJQ-UHFFFAOYSA-N
XLogP5.46
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid?
The IUPAC name of 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid (CID 25179907) is 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid is CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid?
The InChIKey is KYRBYBXVVWQIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-2-3-14-22(25(29)30)33-26-27-23(31-17-15-20-10-6-4-7-11-20)19-24(28-26)32-18-16-21-12-8-5-9-13-21/h4-13,19,22H,2-3,14-18H2,1H3,(H,29,30).
What are the key properties of 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid?
2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid has a molecular weight of 466.60 g/mol, XLogP of 5.46, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(2-phenylethoxy)pyrimidin-2-yl]sulfanylhexanoic acid is sourced from PubChem (CID 25179907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).