5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane

C27H31Br3N8O2 — CID 159584623

IUPAC5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane
SMILESC.NCc1ccc2c(c1)CCO2.Nc1ncc(Br)nc1Br.Nc1ncc(Br)nc1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H13BrN4O.C9H11NO.C4H3Br2N3.CH4/c14-11-7-16-12(15)13(18-11)17-6-8-1-2-10-9(5-8)3-4-19-10;10-6-7-1-2-9-8(5-7)3-4-11-9;5-2-1-8-4(7)3(6)9-2;/h1-2,5,7H,3-4,6H2,(H2,15,16)(H,17,18);1-2,5H,3-4,6,10H2;1H,(H2,7,8);1H4
InChIKeyMJLNBZUGGJHWSR-UHFFFAOYSA-N
MW739.31 g/mol
LogP5.67
Rot. Bonds4

About 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane

5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane (PubChem CID 159584623) has the molecular formula C27H31Br3N8O2 and a molecular weight of 739.31 g/mol. Its IUPAC name is 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane.

Molecular Properties

Compound Name5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane
PubChem CID159584623
Molecular FormulaC27H31Br3N8O2
Molecular Weight739.31 g/mol
Exact Mass736.01
IUPAC Name5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane
SMILESC.NCc1ccc2c(c1)CCO2.Nc1ncc(Br)nc1Br.Nc1ncc(Br)nc1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H13BrN4O.C9H11NO.C4H3Br2N3.CH4/c14-11-7-16-12(15)13(18-11)17-6-8-1-2-10-9(5-8)3-4-19-10;10-6-7-1-2-9-8(5-7)3-4-11-9;5-2-1-8-4(7)3(6)9-2;/h1-2,5,7H,3-4,6H2,(H2,15,16)(H,17,18);1-2,5H,3-4,6,10H2;1H,(H2,7,8);1H4
InChIKeyMJLNBZUGGJHWSR-UHFFFAOYSA-N
XLogP5.67
TPSA160.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.31
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane with MolForge

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Related Compounds

5-bromo-6-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridin-3-amine
CID 103930553
[4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213219
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100
5-bromo-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylpyridin-2-amine
CID 115147138
(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
CID 59518007
3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
CID 63333075
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,5-difluoroaniline
CID 43804025
1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-fluorobenzene-1,2-diamine
CID 115127091
4-bromo-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43804435
2,3-dihydro-1-benzofuran-5-ylmethanethiol
CID 79885132
2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid
CID 167809627
4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126434940

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane?
The IUPAC name of 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane (CID 159584623) is 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane.
What is the SMILES notation for 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane?
The canonical SMILES for 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane is C.NCc1ccc2c(c1)CCO2.Nc1ncc(Br)nc1Br.Nc1ncc(Br)nc1NCc1ccc2c(c1)CCO2.
What is the InChIKey of 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane?
The InChIKey is MJLNBZUGGJHWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O.C9H11NO.C4H3Br2N3.CH4/c14-11-7-16-12(15)13(18-11)17-6-8-1-2-10-9(5-8)3-4-19-10;10-6-7-1-2-9-8(5-7)3-4-11-9;5-2-1-8-4(7)3(6)9-2;/h1-2,5,7H,3-4,6H2,(H2,15,16)(H,17,18);1-2,5H,3-4,6,10H2;1H,(H2,7,8);1H4.
What are the key properties of 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane?
5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane has a molecular weight of 739.31 g/mol, XLogP of 5.67, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;2,3-dihydro-1-benzofuran-5-ylmethanamine;methane is sourced from PubChem (CID 159584623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).