N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide

C12H20BrN5 — CID 126835658

IUPACN-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
SMILESBr.Cc1cnc(CCNC2=NCCCCN2)cn1
InChIInChI=1S/C12H19N5.BrH/c1-10-8-17-11(9-16-10)4-7-15-12-13-5-2-3-6-14-12;/h8-9H,2-7H2,1H3,(H2,13,14,15);1H
InChIKeyXATZBGKYKXJBEP-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.23
Rot. Bonds3

About N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide

N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide (PubChem CID 126835658) has the molecular formula C12H20BrN5 and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide.

Molecular Properties

Compound NameN-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
PubChem CID126835658
Molecular FormulaC12H20BrN5
Molecular Weight314.23 g/mol
Exact Mass313.09
IUPAC NameN-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
SMILESBr.Cc1cnc(CCNC2=NCCCCN2)cn1
InChIInChI=1S/C12H19N5.BrH/c1-10-8-17-11(9-16-10)4-7-15-12-13-5-2-3-6-14-12;/h8-9H,2-7H2,1H3,(H2,13,14,15);1H
InChIKeyXATZBGKYKXJBEP-UHFFFAOYSA-N
XLogP1.23
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide?
The IUPAC name of N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide (CID 126835658) is N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide.
What is the SMILES notation for N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide?
The canonical SMILES for N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide is Br.Cc1cnc(CCNC2=NCCCCN2)cn1.
What is the InChIKey of N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide?
The InChIKey is XATZBGKYKXJBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5.BrH/c1-10-8-17-11(9-16-10)4-7-15-12-13-5-2-3-6-14-12;/h8-9H,2-7H2,1H3,(H2,13,14,15);1H.
What are the key properties of N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide?
N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide has a molecular weight of 314.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methylpyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide is sourced from PubChem (CID 126835658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).