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

C9H14BrN3O2S — CID 136901133

IUPAC5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCSC(CO)C(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2S/c1-5(6(3-14)16-2)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeyJAAWTVUYWZNBHT-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.06
Rot. Bonds5

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

5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136901133) has the molecular formula C9H14BrN3O2S and a molecular weight of 308.20 g/mol. Its IUPAC name is 5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136901133
Molecular FormulaC9H14BrN3O2S
Molecular Weight308.20 g/mol
Exact Mass307.00
IUPAC Name5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCSC(CO)C(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2S/c1-5(6(3-14)16-2)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeyJAAWTVUYWZNBHT-UHFFFAOYSA-N
XLogP1.06
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (CID 136901133) is 5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is CSC(CO)C(C)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is JAAWTVUYWZNBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2S/c1-5(6(3-14)16-2)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 308.20 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136901133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).