2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

C21H21N5O4 — CID 664902

IUPAC2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3n(n2)C(c2ccccc2)CC(=O)N3)cc1OC
InChIInChI=1S/C21H21N5O4/c1-29-16-9-8-13(10-17(16)30-2)11-18(27)22-20-24-21-23-19(28)12-15(26(21)25-20)14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H2,22,23,24,25,27,28)
InChIKeyBKIVMJAEQWGFCF-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.41
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (PubChem CID 664902) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
PubChem CID664902
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3n(n2)C(c2ccccc2)CC(=O)N3)cc1OC
InChIInChI=1S/C21H21N5O4/c1-29-16-9-8-13(10-17(16)30-2)11-18(27)22-20-24-21-23-19(28)12-15(26(21)25-20)14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H2,22,23,24,25,27,28)
InChIKeyBKIVMJAEQWGFCF-UHFFFAOYSA-N
XLogP2.41
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (CID 664902) is 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is COc1ccc(CC(=O)Nc2nc3n(n2)C(c2ccccc2)CC(=O)N3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The InChIKey is BKIVMJAEQWGFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-29-16-9-8-13(10-17(16)30-2)11-18(27)22-20-24-21-23-19(28)12-15(26(21)25-20)14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H2,22,23,24,25,27,28).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide has a molecular weight of 407.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 664902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).