5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine

C9H14BrN3S — CID 115714993

IUPAC5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine
SMILESCSCCC(C)Nc1ncncc1Br
InChIInChI=1S/C9H14BrN3S/c1-7(3-4-14-2)13-9-8(10)5-11-6-12-9/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyZDZDMWYFCMDAAY-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.79
Rot. Bonds5

About 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine

5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine (PubChem CID 115714993) has the molecular formula C9H14BrN3S and a molecular weight of 276.20 g/mol. Its IUPAC name is 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine
PubChem CID115714993
Molecular FormulaC9H14BrN3S
Molecular Weight276.20 g/mol
Exact Mass275.01
IUPAC Name5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine
SMILESCSCCC(C)Nc1ncncc1Br
InChIInChI=1S/C9H14BrN3S/c1-7(3-4-14-2)13-9-8(10)5-11-6-12-9/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyZDZDMWYFCMDAAY-UHFFFAOYSA-N
XLogP2.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine (CID 115714993) is 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine is CSCCC(C)Nc1ncncc1Br.
What is the InChIKey of 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine?
The InChIKey is ZDZDMWYFCMDAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3S/c1-7(3-4-14-2)13-9-8(10)5-11-6-12-9/h5-7H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine?
5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine has a molecular weight of 276.20 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 115714993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).