acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C17H16BrN5O2 — CID 2998863

IUPACacetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCC(=O)O.NC1=NC(c2ccc(Br)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H12BrN5.C2H4O2/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15;1-2(3)4/h1-8,13H,(H3,17,18,19,20);1H3,(H,3,4)
InChIKeyMXFWYBKAJULYCH-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.18
Rot. Bonds1

About acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 2998863) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Nameacetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID2998863
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Nameacetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCC(=O)O.NC1=NC(c2ccc(Br)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H12BrN5.C2H4O2/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15;1-2(3)4/h1-8,13H,(H3,17,18,19,20);1H3,(H,3,4)
InChIKeyMXFWYBKAJULYCH-UHFFFAOYSA-N
XLogP3.18
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 2998863) is acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is CC(=O)O.NC1=NC(c2ccc(Br)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is MXFWYBKAJULYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5.C2H4O2/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15;1-2(3)4/h1-8,13H,(H3,17,18,19,20);1H3,(H,3,4).
What are the key properties of acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 402.25 g/mol, XLogP of 3.18, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 2998863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).