4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid

C13H20N2O4S — CID 63932512

IUPAC4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCOCC(O)CSc1nc(CC)nc(C)c1C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-4-10-14-8(3)11(13(17)18)12(15-10)20-7-9(16)6-19-5-2/h9,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyYSYPMISIDKRWFZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.54
Rot. Bonds8

About 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid

4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 63932512) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID63932512
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCOCC(O)CSc1nc(CC)nc(C)c1C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-4-10-14-8(3)11(13(17)18)12(15-10)20-7-9(16)6-19-5-2/h9,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyYSYPMISIDKRWFZ-UHFFFAOYSA-N
XLogP1.54
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid (CID 63932512) is 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid is CCOCC(O)CSc1nc(CC)nc(C)c1C(=O)O.
What is the InChIKey of 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is YSYPMISIDKRWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-10-14-8(3)11(13(17)18)12(15-10)20-7-9(16)6-19-5-2/h9,16H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 63932512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).