4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one

C10H9BrClN5O — CID 135609651

IUPAC4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESCN(N)c1nc(-c2c(Cl)cccc2Br)[nH]c(=O)n1
InChIInChI=1S/C10H9BrClN5O/c1-17(13)9-14-8(15-10(18)16-9)7-5(11)3-2-4-6(7)12/h2-4H,13H2,1H3,(H,14,15,16,18)
InChIKeyKGLDDOYXQKIACM-UHFFFAOYSA-N
MW330.57 g/mol
LogP1.56
Rot. Bonds2

About 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one

4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one (PubChem CID 135609651) has the molecular formula C10H9BrClN5O and a molecular weight of 330.57 g/mol. Its IUPAC name is 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
PubChem CID135609651
Molecular FormulaC10H9BrClN5O
Molecular Weight330.57 g/mol
Exact Mass328.97
IUPAC Name4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESCN(N)c1nc(-c2c(Cl)cccc2Br)[nH]c(=O)n1
InChIInChI=1S/C10H9BrClN5O/c1-17(13)9-14-8(15-10(18)16-9)7-5(11)3-2-4-6(7)12/h2-4H,13H2,1H3,(H,14,15,16,18)
InChIKeyKGLDDOYXQKIACM-UHFFFAOYSA-N
XLogP1.56
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one (CID 135609651) is 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one is CN(N)c1nc(-c2c(Cl)cccc2Br)[nH]c(=O)n1.
What is the InChIKey of 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is KGLDDOYXQKIACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN5O/c1-17(13)9-14-8(15-10(18)16-9)7-5(11)3-2-4-6(7)12/h2-4H,13H2,1H3,(H,14,15,16,18).
What are the key properties of 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 330.57 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(methyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135609651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).