2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide

C18H20N6O5 — CID 16801306

IUPAC2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide
SMILESCOc1ccc(-n2nnc3c(=O)n(C(C(C)=O)C(=O)N(C)C)cnc32)cc1OC
InChIInChI=1S/C18H20N6O5/c1-10(25)15(18(27)22(2)3)23-9-19-16-14(17(23)26)20-21-24(16)11-6-7-12(28-4)13(8-11)29-5/h6-9,15H,1-5H3
InChIKeyURGCFRUGVPYXDB-UHFFFAOYSA-N
MW400.40 g/mol
LogP0.21
Rot. Bonds6

About 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide

2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide (PubChem CID 16801306) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide
PubChem CID16801306
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide
SMILESCOc1ccc(-n2nnc3c(=O)n(C(C(C)=O)C(=O)N(C)C)cnc32)cc1OC
InChIInChI=1S/C18H20N6O5/c1-10(25)15(18(27)22(2)3)23-9-19-16-14(17(23)26)20-21-24(16)11-6-7-12(28-4)13(8-11)29-5/h6-9,15H,1-5H3
InChIKeyURGCFRUGVPYXDB-UHFFFAOYSA-N
XLogP0.21
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476641
3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione
CID 7476125
6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 43936006
ethyl 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935935
ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 7476534
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
CID 7200078
ethyl (2R)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 7476428
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476651
3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 18561952
3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 27603981
methyl (2S)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7111187
methyl (2S)-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476067

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide (CID 16801306) is 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide is COc1ccc(-n2nnc3c(=O)n(C(C(C)=O)C(=O)N(C)C)cnc32)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide?
The InChIKey is URGCFRUGVPYXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O5/c1-10(25)15(18(27)22(2)3)23-9-19-16-14(17(23)26)20-21-24(16)11-6-7-12(28-4)13(8-11)29-5/h6-9,15H,1-5H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide?
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide has a molecular weight of 400.40 g/mol, XLogP of 0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 16801306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).