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

C14H13N5O3 — CID 823993

IUPAC3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCOc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIInChI=1S/C14H13N5O3/c1-18-13(20)10-12(16-14(18)21)19(2)17-11(15-10)8-4-6-9(22-3)7-5-8/h4-7H,1-3H3
InChIKeyBVFGFWOGCVXIFG-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.05
Rot. Bonds2

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

3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 823993) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID823993
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCOc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIInChI=1S/C14H13N5O3/c1-18-13(20)10-12(16-14(18)21)19(2)17-11(15-10)8-4-6-9(22-3)7-5-8/h4-7H,1-3H3
InChIKeyBVFGFWOGCVXIFG-UHFFFAOYSA-N
XLogP0.05
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 823993) is 3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is COc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is BVFGFWOGCVXIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-18-13(20)10-12(16-14(18)21)19(2)17-11(15-10)8-4-6-9(22-3)7-5-8/h4-7H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 299.29 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 823993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).