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

C28H34N2O6S — CID 46837776

IUPAC2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(OCCc2ccc(OC)cc2)cc(OCCc2ccc(OC)cc2)n1)C(=O)O
InChIInChI=1S/C28H34N2O6S/c1-4-5-6-24(27(31)32)37-28-29-25(35-17-15-20-7-11-22(33-2)12-8-20)19-26(30-28)36-18-16-21-9-13-23(34-3)14-10-21/h7-14,19,24H,4-6,15-18H2,1-3H3,(H,31,32)
InChIKeyYMGRSYOQSOWXTM-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.47
Rot. Bonds16

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

2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid (PubChem CID 46837776) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid
PubChem CID46837776
Molecular FormulaC28H34N2O6S
Molecular Weight526.66 g/mol
Exact Mass526.21
IUPAC Name2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(OCCc2ccc(OC)cc2)cc(OCCc2ccc(OC)cc2)n1)C(=O)O
InChIInChI=1S/C28H34N2O6S/c1-4-5-6-24(27(31)32)37-28-29-25(35-17-15-20-7-11-22(33-2)12-8-20)19-26(30-28)36-18-16-21-9-13-23(34-3)14-10-21/h7-14,19,24H,4-6,15-18H2,1-3H3,(H,31,32)
InChIKeyYMGRSYOQSOWXTM-UHFFFAOYSA-N
XLogP5.47
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]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-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid?
The IUPAC name of 2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid (CID 46837776) is 2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid is CCCCC(Sc1nc(OCCc2ccc(OC)cc2)cc(OCCc2ccc(OC)cc2)n1)C(=O)O.
What is the InChIKey of 2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid?
The InChIKey is YMGRSYOQSOWXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6S/c1-4-5-6-24(27(31)32)37-28-29-25(35-17-15-20-7-11-22(33-2)12-8-20)19-26(30-28)36-18-16-21-9-13-23(34-3)14-10-21/h7-14,19,24H,4-6,15-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid?
2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid has a molecular weight of 526.66 g/mol, XLogP of 5.47, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis[2-(4-methoxyphenyl)ethoxy]pyrimidin-2-yl]sulfanylhexanoic acid is sourced from PubChem (CID 46837776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).