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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Related Compounds

5-Methyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25130908
5-Fluoro-2-(piperazin-1-yl)pyrimidine
CID 10058158
5-Iodo-2-(piperazin-1-YL)pyrimidine
CID 15729876
N~4~-cyclopropyl-6-{4-[(2-ethylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
CID 56701948
5-methyl-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
CID 72859157
5-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)pyrimidin-2-amine
CID 72928341
N-methyl-5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]pyrimidin-2-amine
CID 73945372
N-methyl-5-[[methyl-(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrimidin-2-amine
CID 95857554
2-(Piperazin-1-YL)-5-(trifluoromethyl)pyrimidine
CID 16314797
1-[4-(Pyrimidin-2-YL)piperazin-1-YL]propan-2-amine
CID 20075507
5-Methyl-2-(piperazin-1-yl)pyrimidine dihydrochloride
CID 86276657
6-(4-{[2-(Propylamino)pyrimidin-5-YL]methyl}piperazin-1-YL)pyrimidine-2,4-diamine
CID 56715150

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).