[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane

C17H21BrClN3O2 — CID 177215260

IUPAC[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane
SMILESC1CCOCC1.COc1nc(-c2cccc(Br)c2Cl)cnc1CN
InChIInChI=1S/C12H11BrClN3O.C5H10O/c1-18-12-9(5-15)16-6-10(17-12)7-3-2-4-8(13)11(7)14;1-2-4-6-5-3-1/h2-4,6H,5,15H2,1H3;1-5H2
InChIKeyZYHYJPKJLMJABZ-UHFFFAOYSA-N
MW414.73 g/mol
LogP4.21
Rot. Bonds3

About [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane

[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane (PubChem CID 177215260) has the molecular formula C17H21BrClN3O2 and a molecular weight of 414.73 g/mol. Its IUPAC name is [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane.

Molecular Properties

Compound Name[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane
PubChem CID177215260
Molecular FormulaC17H21BrClN3O2
Molecular Weight414.73 g/mol
Exact Mass413.05
IUPAC Name[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane
SMILESC1CCOCC1.COc1nc(-c2cccc(Br)c2Cl)cnc1CN
InChIInChI=1S/C12H11BrClN3O.C5H10O/c1-18-12-9(5-15)16-6-10(17-12)7-3-2-4-8(13)11(7)14;1-2-4-6-5-3-1/h2-4,6H,5,15H2,1H3;1-5H2
InChIKeyZYHYJPKJLMJABZ-UHFFFAOYSA-N
XLogP4.21
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.73
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
CID 166516806
N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine
CID 170231781
ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 177214319
6-(3-bromo-2-chlorophenyl)-4-chloro-2-methoxy-3-methylpyridine
CID 175347776
1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine
CID 170227009
[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
CID 156822332
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]pyrazine
CID 139429863
(3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine
CID 159725548
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
CID 139430383
N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine
CID 170232299
(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol
CID 177216591
N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine
CID 161030357

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane?
The IUPAC name of [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane (CID 177215260) is [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane.
What is the SMILES notation for [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane?
The canonical SMILES for [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane is C1CCOCC1.COc1nc(-c2cccc(Br)c2Cl)cnc1CN.
What is the InChIKey of [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane?
The InChIKey is ZYHYJPKJLMJABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O.C5H10O/c1-18-12-9(5-15)16-6-10(17-12)7-3-2-4-8(13)11(7)14;1-2-4-6-5-3-1/h2-4,6H,5,15H2,1H3;1-5H2.
What are the key properties of [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane?
[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane has a molecular weight of 414.73 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane is sourced from PubChem (CID 177215260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).