2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide

C22H21N5O3 — CID 15988249

IUPAC2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3ccccc3C)c2=O)cc1
InChIInChI=1S/C22H21N5O3/c1-14-8-10-16(11-9-14)27-21(29)20-18(12-23-25(20)3)26(22(27)30)13-19(28)24-17-7-5-4-6-15(17)2/h4-12H,13H2,1-3H3,(H,24,28)
InChIKeyPGRHGEAPPYULDF-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.14
Rot. Bonds4

About 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide

2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide (PubChem CID 15988249) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
PubChem CID15988249
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3ccccc3C)c2=O)cc1
InChIInChI=1S/C22H21N5O3/c1-14-8-10-16(11-9-14)27-21(29)20-18(12-23-25(20)3)26(22(27)30)13-19(28)24-17-7-5-4-6-15(17)2/h4-12H,13H2,1-3H3,(H,24,28)
InChIKeyPGRHGEAPPYULDF-UHFFFAOYSA-N
XLogP2.14
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide (CID 15988249) is 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide is Cc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3ccccc3C)c2=O)cc1.
What is the InChIKey of 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is PGRHGEAPPYULDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-8-10-16(11-9-14)27-21(29)20-18(12-23-25(20)3)26(22(27)30)13-19(28)24-17-7-5-4-6-15(17)2/h4-12H,13H2,1-3H3,(H,24,28).
What are the key properties of 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide?
2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 403.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 15988249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).