3,5-diamino-6-chloropyrazine-2-carbaldehyde

Name: 3,5-diamino-6-chloropyrazine-2-carbaldehyde — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₅H₅ClN₄O — CID 121478493

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3,5-diamino-6-chloropyrazine-2-carbaldehyde

SMILESNc1nc(N)c(C=O)nc1Cl

InChIInChI=1S/C5H5ClN4O/c6-3-5(8)10-4(7)2(1-11)9-3/h1H,(H4,7,8,10)

InChIKeyLMSCVSJMWDSAQF-UHFFFAOYSA-N

MW172.58 g/mol

LogP0.11

Rot. Bonds1

About 3,5-diamino-6-chloropyrazine-2-carbaldehyde

3,5-diamino-6-chloropyrazine-2-carbaldehyde (PubChem CID 121478493) has the molecular formula C₅H₅ClN₄O and a molecular weight of 172.58 g/mol. Its IUPAC name is 3,5-diamino-6-chloropyrazine-2-carbaldehyde.

Molecular Properties

Compound Name	3,5-diamino-6-chloropyrazine-2-carbaldehyde
PubChem CID	121478493
Molecular Formula	C₅H₅ClN₄O
Molecular Weight	172.58 g/mol
Exact Mass	172.02
IUPAC Name	3,5-diamino-6-chloropyrazine-2-carbaldehyde
SMILES	Nc1nc(N)c(C=O)nc1Cl
InChI	InChI=1S/C5H5ClN4O/c6-3-5(8)10-4(7)2(1-11)9-3/h1H,(H4,7,8,10)
InChIKey	LMSCVSJMWDSAQF-UHFFFAOYSA-N
XLogP	0.11
TPSA	94.89 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	1
Heavy Atoms	11
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	172.58
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloropyrazine-2-carbaldehyde?

The IUPAC name of 3,5-diamino-6-chloropyrazine-2-carbaldehyde (CID 121478493) is 3,5-diamino-6-chloropyrazine-2-carbaldehyde.

What is the SMILES notation for 3,5-diamino-6-chloropyrazine-2-carbaldehyde?

The canonical SMILES for 3,5-diamino-6-chloropyrazine-2-carbaldehyde is Nc1nc(N)c(C=O)nc1Cl.

What is the InChIKey of 3,5-diamino-6-chloropyrazine-2-carbaldehyde?

The InChIKey is LMSCVSJMWDSAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN4O/c6-3-5(8)10-4(7)2(1-11)9-3/h1H,(H4,7,8,10).

What are the key properties of 3,5-diamino-6-chloropyrazine-2-carbaldehyde?

3,5-diamino-6-chloropyrazine-2-carbaldehyde has a molecular weight of 172.58 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloropyrazine-2-carbaldehyde is sourced from PubChem (CID 121478493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 121478493 — identifiers, structure, computed properties (public domain)

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