3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione

C13H13N7O2 — CID 6416712

IUPAC3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2nnc(Nc3ccccc3N)nc2n(C)c1=O
InChIInChI=1S/C13H13N7O2/c1-19-10-9(11(21)20(2)13(19)22)17-18-12(16-10)15-8-6-4-3-5-7(8)14/h3-6H,14H2,1-2H3,(H,15,16,18)
InChIKeyZBHNFPSDXBZRTM-UHFFFAOYSA-N
MW299.29 g/mol
LogP-0.25
Rot. Bonds2

About 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione

3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione (PubChem CID 6416712) has the molecular formula C13H13N7O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
PubChem CID6416712
Molecular FormulaC13H13N7O2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2nnc(Nc3ccccc3N)nc2n(C)c1=O
InChIInChI=1S/C13H13N7O2/c1-19-10-9(11(21)20(2)13(19)22)17-18-12(16-10)15-8-6-4-3-5-7(8)14/h3-6H,14H2,1-2H3,(H,15,16,18)
InChIKeyZBHNFPSDXBZRTM-UHFFFAOYSA-N
XLogP-0.25
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylamino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
CID 23735884
7-amino-5-anilino-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2786085
1,3-dimethyl-7-(4-phenylphenyl)pteridine-2,4-dione
CID 71399040
7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068
6,8-dimethyl-3-(pyridin-3-ylmethylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 16761612
2-N-(1-methyltetrazol-5-yl)benzene-1,2-diamine
CID 19970907
(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
CID 101362136
1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
CID 110171741
ethane;2-hydrazinylaniline;molecular hydrogen
CID 142165021
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
1,3-dimethyl-5-(naphthalen-1-ylamino)pyrido[2,3-d]pyrimidine-2,4-dione
CID 16845519
5-(2-aminoanilino)-3-methyl-1,3-benzoxazol-2-one
CID 115124313

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione (CID 6416712) is 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione is Cn1c(=O)c2nnc(Nc3ccccc3N)nc2n(C)c1=O.
What is the InChIKey of 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione?
The InChIKey is ZBHNFPSDXBZRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2/c1-19-10-9(11(21)20(2)13(19)22)17-18-12(16-10)15-8-6-4-3-5-7(8)14/h3-6H,14H2,1-2H3,(H,15,16,18).
What are the key properties of 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione?
3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione has a molecular weight of 299.29 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 6416712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).