2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea

C9H11ClN8O — CID 83114169

IUPAC2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C9H11ClN8O/c10-6-15-8(14-2-1-13-7(11)19)17-9(16-6)18-4-3-12-5-18/h3-5H,1-2H2,(H3,11,13,19)(H,14,15,16,17)
InChIKeyLBYHMHNDAQTVDS-UHFFFAOYSA-N
MW282.70 g/mol
LogP-0.21
Rot. Bonds5

About 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea

2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea (PubChem CID 83114169) has the molecular formula C9H11ClN8O and a molecular weight of 282.70 g/mol. Its IUPAC name is 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea
PubChem CID83114169
Molecular FormulaC9H11ClN8O
Molecular Weight282.70 g/mol
Exact Mass282.07
IUPAC Name2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C9H11ClN8O/c10-6-15-8(14-2-1-13-7(11)19)17-9(16-6)18-4-3-12-5-18/h3-5H,1-2H2,(H3,11,13,19)(H,14,15,16,17)
InChIKeyLBYHMHNDAQTVDS-UHFFFAOYSA-N
XLogP-0.21
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea?
The IUPAC name of 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea (CID 83114169) is 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea.
What is the SMILES notation for 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea?
The canonical SMILES for 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea is NC(=O)NCCNc1nc(Cl)nc(-n2ccnc2)n1.
What is the InChIKey of 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea?
The InChIKey is LBYHMHNDAQTVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN8O/c10-6-15-8(14-2-1-13-7(11)19)17-9(16-6)18-4-3-12-5-18/h3-5H,1-2H2,(H3,11,13,19)(H,14,15,16,17).
What are the key properties of 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea?
2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea has a molecular weight of 282.70 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea is sourced from PubChem (CID 83114169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).