(3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate

C21H26N4O2 — CID 175106762

IUPAC(3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1cccc(-c2cncnc2)c1)C1CN2CCC1CC2
InChIInChI=1S/C21H26N4O2/c1-15(2)25(20-13-24-8-6-16(20)7-9-24)21(26)27-19-5-3-4-17(10-19)18-11-22-14-23-12-18/h3-5,10-12,14-16,20H,6-9,13H2,1-2H3
InChIKeyWCWPDCOZKFDFSG-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.45
Rot. Bonds4

About (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate

(3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate (PubChem CID 175106762) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate
PubChem CID175106762
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name(3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1cccc(-c2cncnc2)c1)C1CN2CCC1CC2
InChIInChI=1S/C21H26N4O2/c1-15(2)25(20-13-24-8-6-16(20)7-9-24)21(26)27-19-5-3-4-17(10-19)18-11-22-14-23-12-18/h3-5,10-12,14-16,20H,6-9,13H2,1-2H3
InChIKeyWCWPDCOZKFDFSG-UHFFFAOYSA-N
XLogP3.45
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate?
The IUPAC name of (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate (CID 175106762) is (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate.
What is the SMILES notation for (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate?
The canonical SMILES for (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate is CC(C)N(C(=O)Oc1cccc(-c2cncnc2)c1)C1CN2CCC1CC2.
What is the InChIKey of (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate?
The InChIKey is WCWPDCOZKFDFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(2)25(20-13-24-8-6-16(20)7-9-24)21(26)27-19-5-3-4-17(10-19)18-11-22-14-23-12-18/h3-5,10-12,14-16,20H,6-9,13H2,1-2H3.
What are the key properties of (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate?
(3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate has a molecular weight of 366.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 175106762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).