2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid

C20H34N2O4S — CID 46838058

IUPAC2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(=O)O
InChIInChI=1S/C20H34N2O4S/c1-6-7-8-16(19(23)24)27-20-21-17(25-11-9-14(2)3)13-18(22-20)26-12-10-15(4)5/h13-16H,6-12H2,1-5H3,(H,23,24)
InChIKeyNXNTUEAGQHEFGJ-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.06
Rot. Bonds14

About 2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid

2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid (PubChem CID 46838058) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is 2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid
PubChem CID46838058
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(=O)O
InChIInChI=1S/C20H34N2O4S/c1-6-7-8-16(19(23)24)27-20-21-17(25-11-9-14(2)3)13-18(22-20)26-12-10-15(4)5/h13-16H,6-12H2,1-5H3,(H,23,24)
InChIKeyNXNTUEAGQHEFGJ-UHFFFAOYSA-N
XLogP5.06
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4,6-bis(2-cycloheptylethoxy)pyrimidin-2-yl]sulfanylhexanoate
CID 46838466
methyl 2-pyrimidin-2-ylsulfanylhexanoate
CID 115608236
2-pyrimidin-2-ylsulfanylpentanoic acid
CID 83038269
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid
CID 135702301
4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine
CID 19006817
2-tert-butyl-6-(3-methylbutoxy)pyridine-4-carboxylic acid
CID 113379610
(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
CID 820742
2-butan-2-ylsulfanylhexanoic acid
CID 20975706
2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid
CID 107778906
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid
CID 103224246
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one
CID 18966272

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid?
The IUPAC name of 2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid (CID 46838058) is 2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid is CCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(=O)O.
What is the InChIKey of 2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid?
The InChIKey is NXNTUEAGQHEFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-6-7-8-16(19(23)24)27-20-21-17(25-11-9-14(2)3)13-18(22-20)26-12-10-15(4)5/h13-16H,6-12H2,1-5H3,(H,23,24).
What are the key properties of 2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid?
2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid has a molecular weight of 398.57 g/mol, XLogP of 5.06, 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(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid is sourced from PubChem (CID 46838058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).