N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide

C16H24N4O2 — CID 138807911

IUPACN-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)C2CC3CCN2CC3)c(=O)n1
InChIInChI=1S/C16H24N4O2/c1-11-9-12(2)20(16(22)18-11)8-5-17-15(21)14-10-13-3-6-19(14)7-4-13/h9,13-14H,3-8,10H2,1-2H3,(H,17,21)
InChIKeyIFFITFJJFJNQNU-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.46
Rot. Bonds4

About N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide

N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 138807911) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide
PubChem CID138807911
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC NameN-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)C2CC3CCN2CC3)c(=O)n1
InChIInChI=1S/C16H24N4O2/c1-11-9-12(2)20(16(22)18-11)8-5-17-15(21)14-10-13-3-6-19(14)7-4-13/h9,13-14H,3-8,10H2,1-2H3,(H,17,21)
InChIKeyIFFITFJJFJNQNU-UHFFFAOYSA-N
XLogP0.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide (CID 138807911) is N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide is Cc1cc(C)n(CCNC(=O)C2CC3CCN2CC3)c(=O)n1.
What is the InChIKey of N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is IFFITFJJFJNQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-11-9-12(2)20(16(22)18-11)8-5-17-15(21)14-10-13-3-6-19(14)7-4-13/h9,13-14H,3-8,10H2,1-2H3,(H,17,21).
What are the key properties of N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide?
N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-azabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 138807911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).