4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C22H27N3O3 — CID 154683134

IUPAC4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCOc1ncc(-c2cccc(NCC34CCC(C(=O)O)(CC3)CC4)c2)cn1
InChIInChI=1S/C22H27N3O3/c1-2-28-20-23-13-17(14-24-20)16-4-3-5-18(12-16)25-15-21-6-9-22(10-7-21,11-8-21)19(26)27/h3-5,12-14,25H,2,6-11,15H2,1H3,(H,26,27)
InChIKeyPLZFHRKOQVLTEU-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.38
Rot. Bonds7

About 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 154683134) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID154683134
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCOc1ncc(-c2cccc(NCC34CCC(C(=O)O)(CC3)CC4)c2)cn1
InChIInChI=1S/C22H27N3O3/c1-2-28-20-23-13-17(14-24-20)16-4-3-5-18(12-16)25-15-21-6-9-22(10-7-21,11-8-21)19(26)27/h3-5,12-14,25H,2,6-11,15H2,1H3,(H,26,27)
InChIKeyPLZFHRKOQVLTEU-UHFFFAOYSA-N
XLogP4.38
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline
CID 155064109
4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 155060355
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
N-(2-ethoxypyrimidin-5-yl)-4-phenylbenzamide
CID 122301792
6-bromo-N-(3-ethoxyphenyl)pyridine-3-carboxamide
CID 66463087
N-(3-ethoxyphenyl)-4-phenylbenzamide
CID 849227
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]oxane-4-carboxamide
CID 155063284
N-(2-ethoxypyrimidin-5-yl)cyclopropanecarboxamide
CID 122301831
5-(3-acetamidophenyl)pyridine-2-carboxylic acid
CID 50998543
3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683613
1-(2,4-difluorophenyl)-3-(2-ethoxypyrimidin-5-yl)urea
CID 122301865
1-(3,4-diethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867070

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 154683134) is 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is CCOc1ncc(-c2cccc(NCC34CCC(C(=O)O)(CC3)CC4)c2)cn1.
What is the InChIKey of 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is PLZFHRKOQVLTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-20-23-13-17(14-24-20)16-4-3-5-18(12-16)25-15-21-6-9-22(10-7-21,11-8-21)19(26)27/h3-5,12-14,25H,2,6-11,15H2,1H3,(H,26,27).
What are the key properties of 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 154683134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).