[3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine

C12H12BrN3OS — CID 116902971

IUPAC[3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine
SMILESNCC1(c2nccc(-c3cc(Br)cs3)n2)COC1
InChIInChI=1S/C12H12BrN3OS/c13-8-3-10(18-4-8)9-1-2-15-11(16-9)12(5-14)6-17-7-12/h1-4H,5-7,14H2
InChIKeyGFLFIYQHRMYHTH-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.19
Rot. Bonds3

About [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine

[3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine (PubChem CID 116902971) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine
PubChem CID116902971
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name[3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine
SMILESNCC1(c2nccc(-c3cc(Br)cs3)n2)COC1
InChIInChI=1S/C12H12BrN3OS/c13-8-3-10(18-4-8)9-1-2-15-11(16-9)12(5-14)6-17-7-12/h1-4H,5-7,14H2
InChIKeyGFLFIYQHRMYHTH-UHFFFAOYSA-N
XLogP2.19
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine?
The IUPAC name of [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine (CID 116902971) is [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine.
What is the SMILES notation for [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine?
The canonical SMILES for [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine is NCC1(c2nccc(-c3cc(Br)cs3)n2)COC1.
What is the InChIKey of [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine?
The InChIKey is GFLFIYQHRMYHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c13-8-3-10(18-4-8)9-1-2-15-11(16-9)12(5-14)6-17-7-12/h1-4H,5-7,14H2.
What are the key properties of [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine?
[3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine has a molecular weight of 326.22 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine is sourced from PubChem (CID 116902971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).