4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one

C17H17N5O3 — CID 70390389

IUPAC4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one
SMILESCOc1ccc(-n2cnc(N(N)c3ccccc3)nc2=O)cc1OC
InChIInChI=1S/C17H17N5O3/c1-24-14-9-8-13(10-15(14)25-2)21-11-19-16(20-17(21)23)22(18)12-6-4-3-5-7-12/h3-11H,18H2,1-2H3
InChIKeyJPPXPCKWZTVZNY-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.66
Rot. Bonds5

About 4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one

4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one (PubChem CID 70390389) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one
PubChem CID70390389
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one
SMILESCOc1ccc(-n2cnc(N(N)c3ccccc3)nc2=O)cc1OC
InChIInChI=1S/C17H17N5O3/c1-24-14-9-8-13(10-15(14)25-2)21-11-19-16(20-17(21)23)22(18)12-6-4-3-5-7-12/h3-11H,18H2,1-2H3
InChIKeyJPPXPCKWZTVZNY-UHFFFAOYSA-N
XLogP1.66
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one?
The IUPAC name of 4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one (CID 70390389) is 4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one.
What is the SMILES notation for 4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one?
The canonical SMILES for 4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one is COc1ccc(-n2cnc(N(N)c3ccccc3)nc2=O)cc1OC.
What is the InChIKey of 4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one?
The InChIKey is JPPXPCKWZTVZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-24-14-9-8-13(10-15(14)25-2)21-11-19-16(20-17(21)23)22(18)12-6-4-3-5-7-12/h3-11H,18H2,1-2H3.
What are the key properties of 4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one?
4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one has a molecular weight of 339.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one is sourced from PubChem (CID 70390389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).