4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one

C10H17N3O3S — CID 136901136

IUPAC4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(C)C(CO)SC)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-6(7(4-14)17-3)13-9-8(16-2)10(15)12-5-11-9/h5-7,14H,4H2,1-3H3,(H2,11,12,13,15)
InChIKeyWWUFWPPMRGFKDV-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.30
Rot. Bonds6

About 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136901136) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136901136
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(C)C(CO)SC)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-6(7(4-14)17-3)13-9-8(16-2)10(15)12-5-11-9/h5-7,14H,4H2,1-3H3,(H2,11,12,13,15)
InChIKeyWWUFWPPMRGFKDV-UHFFFAOYSA-N
XLogP0.30
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.30
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]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136901136) is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NC(C)C(CO)SC)nc[nH]c1=O.
What is the InChIKey of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is WWUFWPPMRGFKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-6(7(4-14)17-3)13-9-8(16-2)10(15)12-5-11-9/h5-7,14H,4H2,1-3H3,(H2,11,12,13,15).
What are the key properties of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 259.33 g/mol, XLogP of 0.30, 6 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]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136901136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).