(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide

C14H11N7O2 — CID 101362136

IUPAC(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
SMILESCn1c(=O)c2nn(-c3ccccc3)/c(=N/C#N)nc2n(C)c1=O
InChIInChI=1S/C14H11N7O2/c1-19-11-10(12(22)20(2)14(19)23)18-21(13(17-11)16-8-15)9-6-4-3-5-7-9/h3-7H,1-2H3/b16-13+
InChIKeyGDIGLCUTAYYYFS-DTQAZKPQSA-N
MW309.29 g/mol
LogP-0.80
Rot. Bonds1

About (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide

(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide (PubChem CID 101362136) has the molecular formula C14H11N7O2 and a molecular weight of 309.29 g/mol. Its IUPAC name is (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide.

Molecular Properties

Compound Name(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
PubChem CID101362136
Molecular FormulaC14H11N7O2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
SMILESCn1c(=O)c2nn(-c3ccccc3)/c(=N/C#N)nc2n(C)c1=O
InChIInChI=1S/C14H11N7O2/c1-19-11-10(12(22)20(2)14(19)23)18-21(13(17-11)16-8-15)9-6-4-3-5-7-9/h3-7H,1-2H3/b16-13+
InChIKeyGDIGLCUTAYYYFS-DTQAZKPQSA-N
XLogP-0.80
TPSA110.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(5-benzyl-7-methyl-6,8-dioxo-2-phenyl-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene)cyanamide
CID 142675902
6-bromo-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 90278238
7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068
4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone
CID 14042826
5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 27891017
1,3-dimethyl-7-(4-phenylphenyl)pteridine-2,4-dione
CID 71399040
3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
CID 6416712
1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
CID 110171741
5-hydroxy-3-methyl-1-phenylpyrimidine-2,4-dione
CID 90752094
4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide
CID 175811093
1,3,7-trimethyl-2,4-dioxopteridine-6-carboxylic acid
CID 15359662
(7R)-1,3,7-trimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 940926

Frequently Asked Questions

What is the IUPAC name of (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide?
The IUPAC name of (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide (CID 101362136) is (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide.
What is the SMILES notation for (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide?
The canonical SMILES for (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide is Cn1c(=O)c2nn(-c3ccccc3)/c(=N/C#N)nc2n(C)c1=O.
What is the InChIKey of (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide?
The InChIKey is GDIGLCUTAYYYFS-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H11N7O2/c1-19-11-10(12(22)20(2)14(19)23)18-21(13(17-11)16-8-15)9-6-4-3-5-7-9/h3-7H,1-2H3/b16-13+.
What are the key properties of (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide?
(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide has a molecular weight of 309.29 g/mol, XLogP of -0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide is sourced from PubChem (CID 101362136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).