N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine

C12H19N5 — CID 133423726

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine
SMILESCc1cnc(NCC2CN3CCN2CC3)nc1
InChIInChI=1S/C12H19N5/c1-10-6-13-12(14-7-10)15-8-11-9-16-2-4-17(11)5-3-16/h6-7,11H,2-5,8-9H2,1H3,(H,13,14,15)
InChIKeyOJUMTPXIJVJDLN-UHFFFAOYSA-N
MW233.32 g/mol
LogP0.20
Rot. Bonds3

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine (PubChem CID 133423726) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine
PubChem CID133423726
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine
SMILESCc1cnc(NCC2CN3CCN2CC3)nc1
InChIInChI=1S/C12H19N5/c1-10-6-13-12(14-7-10)15-8-11-9-16-2-4-17(11)5-3-16/h6-7,11H,2-5,8-9H2,1H3,(H,13,14,15)
InChIKeyOJUMTPXIJVJDLN-UHFFFAOYSA-N
XLogP0.20
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine (CID 133423726) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine is Cc1cnc(NCC2CN3CCN2CC3)nc1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine?
The InChIKey is OJUMTPXIJVJDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-10-6-13-12(14-7-10)15-8-11-9-16-2-4-17(11)5-3-16/h6-7,11H,2-5,8-9H2,1H3,(H,13,14,15).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine has a molecular weight of 233.32 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 133423726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).