2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide

C21H20N6O2 — CID 7200042

IUPAC2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide
SMILESCc1ccc(-n2nnc3c(=O)n(CC(=O)N(C)c4ccccc4)cnc32)cc1C
InChIInChI=1S/C21H20N6O2/c1-14-9-10-17(11-15(14)2)27-20-19(23-24-27)21(29)26(13-22-20)12-18(28)25(3)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3
InChIKeyXKMUWMDTPYARQC-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.26
Rot. Bonds4

About 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide

2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide (PubChem CID 7200042) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide
PubChem CID7200042
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide
SMILESCc1ccc(-n2nnc3c(=O)n(CC(=O)N(C)c4ccccc4)cnc32)cc1C
InChIInChI=1S/C21H20N6O2/c1-14-9-10-17(11-15(14)2)27-20-19(23-24-27)21(29)26(13-22-20)12-18(28)25(3)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3
InChIKeyXKMUWMDTPYARQC-UHFFFAOYSA-N
XLogP2.26
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propylacetamide
CID 7476354
3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162124
N-(3-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476442
3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476611
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7476396
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N,N-dicyclohexyl-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 47092806
ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate
CID 7476429
ethyl (2R)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 7476428
N-(5-methyl-1,2-oxazol-3-yl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111159
6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780771

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide (CID 7200042) is 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide is Cc1ccc(-n2nnc3c(=O)n(CC(=O)N(C)c4ccccc4)cnc32)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide?
The InChIKey is XKMUWMDTPYARQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-14-9-10-17(11-15(14)2)27-20-19(23-24-27)21(29)26(13-22-20)12-18(28)25(3)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide?
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide has a molecular weight of 388.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 7200042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).