5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine

C8H12BrN3OS — CID 115764259

IUPAC5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine
SMILESCC(CNc1ncncc1Br)S(C)=O
InChIInChI=1S/C8H12BrN3OS/c1-6(14(2)13)3-11-8-7(9)4-10-5-12-8/h4-6H,3H2,1-2H3,(H,10,11,12)
InChIKeyRAVWJRSOEXVJQB-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.42
Rot. Bonds4

About 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine

5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine (PubChem CID 115764259) has the molecular formula C8H12BrN3OS and a molecular weight of 278.18 g/mol. Its IUPAC name is 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine
PubChem CID115764259
Molecular FormulaC8H12BrN3OS
Molecular Weight278.18 g/mol
Exact Mass276.99
IUPAC Name5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine
SMILESCC(CNc1ncncc1Br)S(C)=O
InChIInChI=1S/C8H12BrN3OS/c1-6(14(2)13)3-11-8-7(9)4-10-5-12-8/h4-6H,3H2,1-2H3,(H,10,11,12)
InChIKeyRAVWJRSOEXVJQB-UHFFFAOYSA-N
XLogP1.42
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine (CID 115764259) is 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine is CC(CNc1ncncc1Br)S(C)=O.
What is the InChIKey of 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine?
The InChIKey is RAVWJRSOEXVJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS/c1-6(14(2)13)3-11-8-7(9)4-10-5-12-8/h4-6H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine?
5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine has a molecular weight of 278.18 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methylsulfinylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 115764259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).