2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine

C13H16N4 — CID 83212352

IUPAC2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(Cc3ncccn3)cc21
InChIInChI=1S/C13H16N4/c14-12-4-1-3-10-7-17(8-11(10)12)9-13-15-5-2-6-16-13/h2,5-8,12H,1,3-4,9,14H2
InChIKeyUWQOTOCZMGLCPF-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.66
Rot. Bonds2

About 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine

2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83212352) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83212352
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(Cc3ncccn3)cc21
InChIInChI=1S/C13H16N4/c14-12-4-1-3-10-7-17(8-11(10)12)9-13-15-5-2-6-16-13/h2,5-8,12H,1,3-4,9,14H2
InChIKeyUWQOTOCZMGLCPF-UHFFFAOYSA-N
XLogP1.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine (CID 83212352) is 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine is NC1CCCc2cn(Cc3ncccn3)cc21.
What is the InChIKey of 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is UWQOTOCZMGLCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-12-4-1-3-10-7-17(8-11(10)12)9-13-15-5-2-6-16-13/h2,5-8,12H,1,3-4,9,14H2.
What are the key properties of 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 228.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83212352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).