3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C7H7N5O2 — CID 78408171

IUPAC3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCC1=NC2C(=O)N(C)C(=O)N=C2N=N1
InChIInChI=1S/C7H7N5O2/c1-3-8-4-5(11-10-3)9-7(14)12(2)6(4)13/h4H,1-2H3
InChIKeyOYJXWNWEHAKYRU-UHFFFAOYSA-N
MW193.17 g/mol
LogP0.23
Rot. Bonds

About 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 78408171) has the molecular formula C7H7N5O2 and a molecular weight of 193.17 g/mol. Its IUPAC name is 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID78408171
Molecular FormulaC7H7N5O2
Molecular Weight193.17 g/mol
Exact Mass193.06
IUPAC Name3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCC1=NC2C(=O)N(C)C(=O)N=C2N=N1
InChIInChI=1S/C7H7N5O2/c1-3-8-4-5(11-10-3)9-7(14)12(2)6(4)13/h4H,1-2H3
InChIKeyOYJXWNWEHAKYRU-UHFFFAOYSA-N
XLogP0.23
TPSA86.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-Dimethyl-4a,8a-dihydropyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 21854283
3-methyl-4aH-pteridine-2,4-dione
CID 23422139
1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione
CID 78175832
6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione
CID 78176179
1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione
CID 78207139
1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78207141

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 78408171) is 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione is CC1=NC2C(=O)N(C)C(=O)N=C2N=N1.
What is the InChIKey of 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is OYJXWNWEHAKYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2/c1-3-8-4-5(11-10-3)9-7(14)12(2)6(4)13/h4H,1-2H3.
What are the key properties of 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 193.17 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 78408171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).