2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

C18H24N6O — CID 137268747

IUPAC2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(NCC3CN4CCN3CC4)nc2)n1
InChIInChI=1S/C18H24N6O/c1-2-14-9-17(25)22-18(21-14)13-3-4-16(19-10-13)20-11-15-12-23-5-7-24(15)8-6-23/h3-4,9-10,15H,2,5-8,11-12H2,1H3,(H,19,20)(H,21,22,25)
InChIKeyMFJVAOKTSYBLKW-UHFFFAOYSA-N
MW340.43 g/mol
LogP0.81
Rot. Bonds5

About 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 137268747) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID137268747
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(NCC3CN4CCN3CC4)nc2)n1
InChIInChI=1S/C18H24N6O/c1-2-14-9-17(25)22-18(21-14)13-3-4-16(19-10-13)20-11-15-12-23-5-7-24(15)8-6-23/h3-4,9-10,15H,2,5-8,11-12H2,1H3,(H,19,20)(H,21,22,25)
InChIKeyMFJVAOKTSYBLKW-UHFFFAOYSA-N
XLogP0.81
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 137268747) is 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(NCC3CN4CCN3CC4)nc2)n1.
What is the InChIKey of 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is MFJVAOKTSYBLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-2-14-9-17(25)22-18(21-14)13-3-4-16(19-10-13)20-11-15-12-23-5-7-24(15)8-6-23/h3-4,9-10,15H,2,5-8,11-12H2,1H3,(H,19,20)(H,21,22,25).
What are the key properties of 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 340.43 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137268747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).