2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

C14H16BrN3S — CID 107385231

IUPAC2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCNC1CCCCc2nc(-c3ccc(Br)s3)ncc21
InChIInChI=1S/C14H16BrN3S/c1-16-10-4-2-3-5-11-9(10)8-17-14(18-11)12-6-7-13(15)19-12/h6-8,10,16H,2-5H2,1H3
InChIKeyJQKWAIYOUWMRIE-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.95
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (PubChem CID 107385231) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
PubChem CID107385231
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCNC1CCCCc2nc(-c3ccc(Br)s3)ncc21
InChIInChI=1S/C14H16BrN3S/c1-16-10-4-2-3-5-11-9(10)8-17-14(18-11)12-6-7-13(15)19-12/h6-8,10,16H,2-5H2,1H3
InChIKeyJQKWAIYOUWMRIE-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (CID 107385231) is 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is CNC1CCCCc2nc(-c3ccc(Br)s3)ncc21.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The InChIKey is JQKWAIYOUWMRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-16-10-4-2-3-5-11-9(10)8-17-14(18-11)12-6-7-13(15)19-12/h6-8,10,16H,2-5H2,1H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine has a molecular weight of 338.27 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is sourced from PubChem (CID 107385231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).