4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

C9H15N3O2S — CID 136901138

IUPAC4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCSC(CO)C(C)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O2S/c1-6(7(4-13)15-2)12-8-3-9(14)11-5-10-8/h3,5-7,13H,4H2,1-2H3,(H2,10,11,12,14)
InChIKeyYRBVCGOGHPWZFG-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.29
Rot. Bonds5

About 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136901138) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136901138
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCSC(CO)C(C)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O2S/c1-6(7(4-13)15-2)12-8-3-9(14)11-5-10-8/h3,5-7,13H,4H2,1-2H3,(H2,10,11,12,14)
InChIKeyYRBVCGOGHPWZFG-UHFFFAOYSA-N
XLogP0.29
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (CID 136901138) is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is CSC(CO)C(C)Nc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is YRBVCGOGHPWZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(7(4-13)15-2)12-8-3-9(14)11-5-10-8/h3,5-7,13H,4H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 229.31 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136901138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).