N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline

C24H26BrN5O — CID 155064109

IUPACN-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline
SMILESCCOc1ncc(-c2cccc(NCC34CCC(c5ncc(Br)cn5)(CC3)C4)c2)cn1
InChIInChI=1S/C24H26BrN5O/c1-2-31-22-28-11-18(12-29-22)17-4-3-5-20(10-17)30-16-23-6-8-24(15-23,9-7-23)21-26-13-19(25)14-27-21/h3-5,10-14,30H,2,6-9,15-16H2,1H3
InChIKeyGREPUAHXQIWNBF-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.41
Rot. Bonds7

About N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline

N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline (PubChem CID 155064109) has the molecular formula C24H26BrN5O and a molecular weight of 480.41 g/mol. Its IUPAC name is N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline.

Molecular Properties

Compound NameN-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline
PubChem CID155064109
Molecular FormulaC24H26BrN5O
Molecular Weight480.41 g/mol
Exact Mass479.13
IUPAC NameN-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline
SMILESCCOc1ncc(-c2cccc(NCC34CCC(c5ncc(Br)cn5)(CC3)C4)c2)cn1
InChIInChI=1S/C24H26BrN5O/c1-2-31-22-28-11-18(12-29-22)17-4-3-5-20(10-17)30-16-23-6-8-24(15-23,9-7-23)21-26-13-19(25)14-27-21/h3-5,10-14,30H,2,6-9,15-16H2,1H3
InChIKeyGREPUAHXQIWNBF-UHFFFAOYSA-N
XLogP5.41
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154683134
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
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
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 155063258
N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 162366878
N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline
CID 155063949
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683604
3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683346
3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide
CID 154684118
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683351
3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline
CID 122135370

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline?
The IUPAC name of N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline (CID 155064109) is N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline.
What is the SMILES notation for N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline?
The canonical SMILES for N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline is CCOc1ncc(-c2cccc(NCC34CCC(c5ncc(Br)cn5)(CC3)C4)c2)cn1.
What is the InChIKey of N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline?
The InChIKey is GREPUAHXQIWNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O/c1-2-31-22-28-11-18(12-29-22)17-4-3-5-20(10-17)30-16-23-6-8-24(15-23,9-7-23)21-26-13-19(25)14-27-21/h3-5,10-14,30H,2,6-9,15-16H2,1H3.
What are the key properties of N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline?
N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline has a molecular weight of 480.41 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline is sourced from PubChem (CID 155064109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).