1-[(6-chloropyridazin-3-yl)amino]-3-methylurea

C6H8ClN5O — CID 47127731

IUPAC1-[(6-chloropyridazin-3-yl)amino]-3-methylurea
SMILESCNC(=O)NNc1ccc(Cl)nn1
InChIInChI=1S/C6H8ClN5O/c1-8-6(13)12-11-5-3-2-4(7)9-10-5/h2-3H,1H3,(H,10,11)(H2,8,12,13)
InChIKeyXVDGUNRGDBZUPH-UHFFFAOYSA-N
MW201.62 g/mol
LogP0.39
Rot. Bonds2

About 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea

1-[(6-chloropyridazin-3-yl)amino]-3-methylurea (PubChem CID 47127731) has the molecular formula C6H8ClN5O and a molecular weight of 201.62 g/mol. Its IUPAC name is 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea.

Molecular Properties

Compound Name1-[(6-chloropyridazin-3-yl)amino]-3-methylurea
PubChem CID47127731
Molecular FormulaC6H8ClN5O
Molecular Weight201.62 g/mol
Exact Mass201.04
IUPAC Name1-[(6-chloropyridazin-3-yl)amino]-3-methylurea
SMILESCNC(=O)NNc1ccc(Cl)nn1
InChIInChI=1S/C6H8ClN5O/c1-8-6(13)12-11-5-3-2-4(7)9-10-5/h2-3H,1H3,(H,10,11)(H2,8,12,13)
InChIKeyXVDGUNRGDBZUPH-UHFFFAOYSA-N
XLogP0.39
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.62
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea?
The IUPAC name of 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea (CID 47127731) is 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea.
What is the SMILES notation for 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea?
The canonical SMILES for 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea is CNC(=O)NNc1ccc(Cl)nn1.
What is the InChIKey of 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea?
The InChIKey is XVDGUNRGDBZUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN5O/c1-8-6(13)12-11-5-3-2-4(7)9-10-5/h2-3H,1H3,(H,10,11)(H2,8,12,13).
What are the key properties of 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea?
1-[(6-chloropyridazin-3-yl)amino]-3-methylurea has a molecular weight of 201.62 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloropyridazin-3-yl)amino]-3-methylurea is sourced from PubChem (CID 47127731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).