N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine

C18H24N6 — CID 133399802

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine
SMILESCc1nc(-c2ccncc2)nc(NCC2CN3CCN2CC3)c1C
InChIInChI=1S/C18H24N6/c1-13-14(2)21-18(15-3-5-19-6-4-15)22-17(13)20-11-16-12-23-7-9-24(16)10-8-23/h3-6,16H,7-12H2,1-2H3,(H,20,21,22)
InChIKeyGOBWPEYQHOCEHC-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.57
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine (PubChem CID 133399802) has the molecular formula C18H24N6 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine
PubChem CID133399802
Molecular FormulaC18H24N6
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine
SMILESCc1nc(-c2ccncc2)nc(NCC2CN3CCN2CC3)c1C
InChIInChI=1S/C18H24N6/c1-13-14(2)21-18(15-3-5-19-6-4-15)22-17(13)20-11-16-12-23-7-9-24(16)10-8-23/h3-6,16H,7-12H2,1-2H3,(H,20,21,22)
InChIKeyGOBWPEYQHOCEHC-UHFFFAOYSA-N
XLogP1.57
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine (CID 133399802) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine is Cc1nc(-c2ccncc2)nc(NCC2CN3CCN2CC3)c1C.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is GOBWPEYQHOCEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6/c1-13-14(2)21-18(15-3-5-19-6-4-15)22-17(13)20-11-16-12-23-7-9-24(16)10-8-23/h3-6,16H,7-12H2,1-2H3,(H,20,21,22).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 324.43 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 133399802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).