[1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine

C13H14BrN3S — CID 116902686

IUPAC[1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine
SMILESNCC1(c2nccc(-c3cc(Br)cs3)n2)CCC1
InChIInChI=1S/C13H14BrN3S/c14-9-6-11(18-7-9)10-2-5-16-12(17-10)13(8-15)3-1-4-13/h2,5-7H,1,3-4,8,15H2
InChIKeyLMLSEAQXYFUHKO-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.35
Rot. Bonds3

About [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine

[1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine (PubChem CID 116902686) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine
PubChem CID116902686
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name[1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine
SMILESNCC1(c2nccc(-c3cc(Br)cs3)n2)CCC1
InChIInChI=1S/C13H14BrN3S/c14-9-6-11(18-7-9)10-2-5-16-12(17-10)13(8-15)3-1-4-13/h2,5-7H,1,3-4,8,15H2
InChIKeyLMLSEAQXYFUHKO-UHFFFAOYSA-N
XLogP3.35
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]oxetan-3-yl]methanamine
CID 116902971
1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclopropan-1-amine
CID 116903564
[1-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]cyclopropyl]methanamine
CID 116902544
[1-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]cyclobutyl]methanamine
CID 116902677
[1-[4-(2,4-dimethylphenyl)pyrimidin-2-yl]cyclobutyl]methanamine
CID 116902682
N'-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]ethane-1,2-diamine
CID 107355309
[1-[4-(2-methoxyphenyl)pyrimidin-2-yl]cyclobutyl]methanamine
CID 116902697
[1-[4-(3,4-difluorophenyl)pyrimidin-2-yl]cyclopropyl]methanamine
CID 116902550
[1-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]cyclobutyl]methanamine
CID 116896148
4-(4-bromothiophen-2-yl)pyrimidine-2-carboxylic acid
CID 116899757
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490190
[1-(4-pyridin-4-ylpyrimidin-2-yl)cyclobutyl]methanol
CID 116902791

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine?
The IUPAC name of [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine (CID 116902686) is [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine?
The canonical SMILES for [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine is NCC1(c2nccc(-c3cc(Br)cs3)n2)CCC1.
What is the InChIKey of [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine?
The InChIKey is LMLSEAQXYFUHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c14-9-6-11(18-7-9)10-2-5-16-12(17-10)13(8-15)3-1-4-13/h2,5-7H,1,3-4,8,15H2.
What are the key properties of [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine?
[1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine has a molecular weight of 324.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine is sourced from PubChem (CID 116902686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).