5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one

C9H14BrN3O2S — CID 136957302

IUPAC5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CCS(C)=O)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2S/c1-6(3-4-16(2)15)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyDXROQBBPQIUICT-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.10
Rot. Bonds5

About 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136957302) has the molecular formula C9H14BrN3O2S and a molecular weight of 308.20 g/mol. Its IUPAC name is 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136957302
Molecular FormulaC9H14BrN3O2S
Molecular Weight308.20 g/mol
Exact Mass307.00
IUPAC Name5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CCS(C)=O)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2S/c1-6(3-4-16(2)15)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyDXROQBBPQIUICT-UHFFFAOYSA-N
XLogP1.10
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one (CID 136957302) is 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one is CC(CCS(C)=O)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is DXROQBBPQIUICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2S/c1-6(3-4-16(2)15)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 308.20 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).