5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine

C18H31Br3N8 — CID 159392974

IUPAC5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine
SMILESCCC(CC)Nc1nc(Br)cnc1N.CCC(N)CC.Nc1ncc(Br)nc1Br
InChIInChI=1S/C9H15BrN4.C5H13N.C4H3Br2N3/c1-3-6(4-2)13-9-8(11)12-5-7(10)14-9;1-3-5(6)4-2;5-2-1-8-4(7)3(6)9-2/h5-6H,3-4H2,1-2H3,(H2,11,12)(H,13,14);5H,3-4,6H2,1-2H3;1H,(H2,7,8)
InChIKeyLMIXMXRUENQCDY-UHFFFAOYSA-N
MW599.21 g/mol
LogP5.14
Rot. Bonds6

About 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine

5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine (PubChem CID 159392974) has the molecular formula C18H31Br3N8 and a molecular weight of 599.21 g/mol. Its IUPAC name is 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine.

Molecular Properties

Compound Name5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine
PubChem CID159392974
Molecular FormulaC18H31Br3N8
Molecular Weight599.21 g/mol
Exact Mass596.02
IUPAC Name5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine
SMILESCCC(CC)Nc1nc(Br)cnc1N.CCC(N)CC.Nc1ncc(Br)nc1Br
InChIInChI=1S/C9H15BrN4.C5H13N.C4H3Br2N3/c1-3-6(4-2)13-9-8(11)12-5-7(10)14-9;1-3-5(6)4-2;5-2-1-8-4(7)3(6)9-2/h5-6H,3-4H2,1-2H3,(H2,11,12)(H,13,14);5H,3-4,6H2,1-2H3;1H,(H2,7,8)
InChIKeyLMIXMXRUENQCDY-UHFFFAOYSA-N
XLogP5.14
TPSA141.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.21
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine?
The IUPAC name of 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine (CID 159392974) is 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine.
What is the SMILES notation for 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine?
The canonical SMILES for 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine is CCC(CC)Nc1nc(Br)cnc1N.CCC(N)CC.Nc1ncc(Br)nc1Br.
What is the InChIKey of 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine?
The InChIKey is LMIXMXRUENQCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4.C5H13N.C4H3Br2N3/c1-3-6(4-2)13-9-8(11)12-5-7(10)14-9;1-3-5(6)4-2;5-2-1-8-4(7)3(6)9-2/h5-6H,3-4H2,1-2H3,(H2,11,12)(H,13,14);5H,3-4,6H2,1-2H3;1H,(H2,7,8).
What are the key properties of 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine?
5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine has a molecular weight of 599.21 g/mol, XLogP of 5.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-pentan-3-ylpyrazine-2,3-diamine;3,5-dibromopyrazin-2-amine;pentan-3-amine is sourced from PubChem (CID 159392974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).