4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid

C11H17N3O3S — CID 106162322

IUPAC4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCSC(CO)C(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(10(5-15)18-2)13-4-9-8(11(16)17)3-12-6-14-9/h3,6-7,10,13,15H,4-5H2,1-2H3,(H,16,17)
InChIKeyQYSLLPVHHMJIAT-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.38
Rot. Bonds7

About 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 106162322) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID106162322
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCSC(CO)C(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(10(5-15)18-2)13-4-9-8(11(16)17)3-12-6-14-9/h3,6-7,10,13,15H,4-5H2,1-2H3,(H,16,17)
InChIKeyQYSLLPVHHMJIAT-UHFFFAOYSA-N
XLogP0.38
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid (CID 106162322) is 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid is CSC(CO)C(C)NCc1ncncc1C(=O)O.
What is the InChIKey of 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is QYSLLPVHHMJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(10(5-15)18-2)13-4-9-8(11(16)17)3-12-6-14-9/h3,6-7,10,13,15H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106162322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).