3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one

C16H13N7O — CID 89274868

IUPAC3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one
SMILESNc1cccc(Nc2ncnc(-n3c(=O)[nH]c4ccccc43)n2)c1
InChIInChI=1S/C16H13N7O/c17-10-4-3-5-11(8-10)20-14-18-9-19-15(22-14)23-13-7-2-1-6-12(13)21-16(23)24/h1-9H,17H2,(H,21,24)(H,18,19,20,22)
InChIKeyPUQLDUAXJNLOOR-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.83
Rot. Bonds3

About 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one

3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one (PubChem CID 89274868) has the molecular formula C16H13N7O and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one
PubChem CID89274868
Molecular FormulaC16H13N7O
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one
SMILESNc1cccc(Nc2ncnc(-n3c(=O)[nH]c4ccccc43)n2)c1
InChIInChI=1S/C16H13N7O/c17-10-4-3-5-11(8-10)20-14-18-9-19-15(22-14)23-13-7-2-1-6-12(13)21-16(23)24/h1-9H,17H2,(H,21,24)(H,18,19,20,22)
InChIKeyPUQLDUAXJNLOOR-UHFFFAOYSA-N
XLogP1.83
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one (CID 89274868) is 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one is Nc1cccc(Nc2ncnc(-n3c(=O)[nH]c4ccccc43)n2)c1.
What is the InChIKey of 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one?
The InChIKey is PUQLDUAXJNLOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O/c17-10-4-3-5-11(8-10)20-14-18-9-19-15(22-14)23-13-7-2-1-6-12(13)21-16(23)24/h1-9H,17H2,(H,21,24)(H,18,19,20,22).
What are the key properties of 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one?
3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one has a molecular weight of 319.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 89274868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).