4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one

C17H19N5O — CID 70316871

IUPAC4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one
SMILESCN1C(=O)NC(C)(c2cccc(-c3cccc(N)c3)c2)N=C1N
InChIInChI=1S/C17H19N5O/c1-17(20-15(19)22(2)16(23)21-17)13-7-3-5-11(9-13)12-6-4-8-14(18)10-12/h3-10H,18H2,1-2H3,(H2,19,20)(H,21,23)
InChIKeyDDYQSPNRQVWDDM-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.08
Rot. Bonds2

About 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one

4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one (PubChem CID 70316871) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one
PubChem CID70316871
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one
SMILESCN1C(=O)NC(C)(c2cccc(-c3cccc(N)c3)c2)N=C1N
InChIInChI=1S/C17H19N5O/c1-17(20-15(19)22(2)16(23)21-17)13-7-3-5-11(9-13)12-6-4-8-14(18)10-12/h3-10H,18H2,1-2H3,(H2,19,20)(H,21,23)
InChIKeyDDYQSPNRQVWDDM-UHFFFAOYSA-N
XLogP2.08
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one (CID 70316871) is 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one is CN1C(=O)NC(C)(c2cccc(-c3cccc(N)c3)c2)N=C1N.
What is the InChIKey of 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one?
The InChIKey is DDYQSPNRQVWDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-17(20-15(19)22(2)16(23)21-17)13-7-3-5-11(9-13)12-6-4-8-14(18)10-12/h3-10H,18H2,1-2H3,(H2,19,20)(H,21,23).
What are the key properties of 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one?
4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one has a molecular weight of 309.37 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 70316871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).