2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine

C13H16BrN3S — CID 116903422

IUPAC2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine
SMILESCCC(CNC)c1nccc(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H16BrN3S/c1-3-9(7-15-2)13-16-5-4-11(17-13)12-6-10(14)8-18-12/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyHFXGGIYZQYPTTR-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.68
Rot. Bonds5

About 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine

2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine (PubChem CID 116903422) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine
PubChem CID116903422
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine
SMILESCCC(CNC)c1nccc(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H16BrN3S/c1-3-9(7-15-2)13-16-5-4-11(17-13)12-6-10(14)8-18-12/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyHFXGGIYZQYPTTR-UHFFFAOYSA-N
XLogP3.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine?
The IUPAC name of 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine (CID 116903422) is 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine?
The canonical SMILES for 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine is CCC(CNC)c1nccc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine?
The InChIKey is HFXGGIYZQYPTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-9(7-15-2)13-16-5-4-11(17-13)12-6-10(14)8-18-12/h4-6,8-9,15H,3,7H2,1-2H3.
What are the key properties of 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine?
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine has a molecular weight of 326.26 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 116903422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).