2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide

C11H18BrN7O — CID 167861007

IUPAC2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide
SMILESBr.N/C(=N\CCN1CCNC(=O)C1)Nc1ncccn1
InChIInChI=1S/C11H17N7O.BrH/c12-10(17-11-15-2-1-3-16-11)14-5-7-18-6-4-13-9(19)8-18;/h1-3H,4-8H2,(H,13,19)(H3,12,14,15,16,17);1H
InChIKeyVITGGJWQQLSTOE-UHFFFAOYSA-N
MW344.22 g/mol
LogP-0.79
Rot. Bonds4

About 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide

2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide (PubChem CID 167861007) has the molecular formula C11H18BrN7O and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide.

Molecular Properties

Compound Name2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide
PubChem CID167861007
Molecular FormulaC11H18BrN7O
Molecular Weight344.22 g/mol
Exact Mass343.08
IUPAC Name2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide
SMILESBr.N/C(=N\CCN1CCNC(=O)C1)Nc1ncccn1
InChIInChI=1S/C11H17N7O.BrH/c12-10(17-11-15-2-1-3-16-11)14-5-7-18-6-4-13-9(19)8-18;/h1-3H,4-8H2,(H,13,19)(H3,12,14,15,16,17);1H
InChIKeyVITGGJWQQLSTOE-UHFFFAOYSA-N
XLogP-0.79
TPSA108.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide?
The IUPAC name of 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide (CID 167861007) is 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide.
What is the SMILES notation for 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide?
The canonical SMILES for 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide is Br.N/C(=N\CCN1CCNC(=O)C1)Nc1ncccn1.
What is the InChIKey of 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide?
The InChIKey is VITGGJWQQLSTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7O.BrH/c12-10(17-11-15-2-1-3-16-11)14-5-7-18-6-4-13-9(19)8-18;/h1-3H,4-8H2,(H,13,19)(H3,12,14,15,16,17);1H.
What are the key properties of 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide?
2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide has a molecular weight of 344.22 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxopiperazin-1-yl)ethyl]-1-pyrimidin-2-ylguanidine;hydrobromide is sourced from PubChem (CID 167861007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).