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

C19H24N6O3 — CID 67308523

IUPAC3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H24N6O3/c1-5-25(6-2)11-12-28-14-9-7-13(8-10-14)16-20-15-17(22-21-16)23(3)19(27)24(4)18(15)26/h7-10H,5-6,11-12H2,1-4H3
InChIKeyTUTFNQSQRMJBNJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.81
Rot. Bonds7

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

3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308523) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67308523
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H24N6O3/c1-5-25(6-2)11-12-28-14-9-7-13(8-10-14)16-20-15-17(22-21-16)23(3)19(27)24(4)18(15)26/h7-10H,5-6,11-12H2,1-4H3
InChIKeyTUTFNQSQRMJBNJ-UHFFFAOYSA-N
XLogP0.81
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione with MolForge

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Related Compounds

1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-purine-2,6-dione
CID 76310832
8-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 76314450
1,3-dimethyl-8-[4-(2-piperidin-4-ylethoxy)phenyl]-7H-purine-2,6-dione
CID 76318040
8-[4-[2-(diethylamino)ethoxy]phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 76321753
1,3-dimethyl-8-[4-(2-morpholin-4-ylethoxy)phenyl]-7H-purine-2,6-dione
CID 76325369
8-{4-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-phenyl}-1-butyl-3,7-dihydro-purine-2,6-dione
CID 10075248
8-{4-[2-(4-Acetyl-piperazin-1-yl)-2-oxo-ethoxy]-phenyl}-1-butyl-3,7-dihydro-purine-2,6-dione
CID 10863622
1-Butyl-8-{4-[2-(4-ethyl-piperazin-1-yl)-2-oxo-ethoxy]-phenyl}-3,7-dihydro-purine-2,6-dione
CID 10895702
4-{2-[4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetyl}-piperazine-1-carboxylic acid ethyl ester
CID 11730776
3-(3-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 6411129
7-Butyl-8-(4-prop-2-enoxyphenyl)-3-propylpurine-2,6-dione
CID 3916214
3-Benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione
CID 4010129

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308523) is 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCN(CC)CCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is TUTFNQSQRMJBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-5-25(6-2)11-12-28-14-9-7-13(8-10-14)16-20-15-17(22-21-16)23(3)19(27)24(4)18(15)26/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 384.44 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(diethylamino)ethoxy]phenyl]-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).