6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

C13H17N5O3 — CID 60971623

IUPAC6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(CNc2nn(C)c(=O)n(C)c2=O)cc1N
InChIInChI=1S/C13H17N5O3/c1-17-12(19)11(16-18(2)13(17)20)15-7-8-4-5-10(21-3)9(14)6-8/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyNETUOWCSVDMDCL-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.32
Rot. Bonds4

About 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 60971623) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID60971623
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(CNc2nn(C)c(=O)n(C)c2=O)cc1N
InChIInChI=1S/C13H17N5O3/c1-17-12(19)11(16-18(2)13(17)20)15-7-8-4-5-10(21-3)9(14)6-8/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyNETUOWCSVDMDCL-UHFFFAOYSA-N
XLogP-0.32
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (CID 60971623) is 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is COc1ccc(CNc2nn(C)c(=O)n(C)c2=O)cc1N.
What is the InChIKey of 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is NETUOWCSVDMDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-17-12(19)11(16-18(2)13(17)20)15-7-8-4-5-10(21-3)9(14)6-8/h4-6H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 291.31 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 60971623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).