4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline

C20H29N4O+ — CID 90751368

IUPAC4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline
SMILESCC[N+]1(CC)CC=C(N2C3CCC2COC3)N=C1c1ccc(N)cc1
InChIInChI=1S/C20H29N4O/c1-3-24(4-2)12-11-19(23-17-9-10-18(23)14-25-13-17)22-20(24)15-5-7-16(21)8-6-15/h5-8,11,17-18H,3-4,9-10,12-14,21H2,1-2H3/q+1
InChIKeyAFVXMVZNCYEWGW-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.59
Rot. Bonds4

About 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline

4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline (PubChem CID 90751368) has the molecular formula C20H29N4O+ and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline.

Molecular Properties

Compound Name4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline
PubChem CID90751368
Molecular FormulaC20H29N4O+
Molecular Weight341.48 g/mol
Exact Mass341.23
IUPAC Name4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline
SMILESCC[N+]1(CC)CC=C(N2C3CCC2COC3)N=C1c1ccc(N)cc1
InChIInChI=1S/C20H29N4O/c1-3-24(4-2)12-11-19(23-17-9-10-18(23)14-25-13-17)22-20(24)15-5-7-16(21)8-6-15/h5-8,11,17-18H,3-4,9-10,12-14,21H2,1-2H3/q+1
InChIKeyAFVXMVZNCYEWGW-UHFFFAOYSA-N
XLogP2.59
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline?
The IUPAC name of 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline (CID 90751368) is 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline.
What is the SMILES notation for 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline?
The canonical SMILES for 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline is CC[N+]1(CC)CC=C(N2C3CCC2COC3)N=C1c1ccc(N)cc1.
What is the InChIKey of 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline?
The InChIKey is AFVXMVZNCYEWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N4O/c1-3-24(4-2)12-11-19(23-17-9-10-18(23)14-25-13-17)22-20(24)15-5-7-16(21)8-6-15/h5-8,11,17-18H,3-4,9-10,12-14,21H2,1-2H3/q+1.
What are the key properties of 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline?
4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline has a molecular weight of 341.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-diethyl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4H-pyrimidin-3-ium-2-yl]aniline is sourced from PubChem (CID 90751368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).