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

C23H23N5O3 — CID 46506608

IUPAC2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3c2cnn3C)cc1
InChIInChI=1S/C23H23N5O3/c1-15-4-8-17(9-5-15)12-24-20(29)14-27-19-13-25-26(3)21(19)22(30)28(23(27)31)18-10-6-16(2)7-11-18/h4-11,13H,12,14H2,1-3H3,(H,24,29)
InChIKeyHJJZWEZWZWOJTJ-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.82
Rot. Bonds5

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

2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46506608) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID46506608
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3c2cnn3C)cc1
InChIInChI=1S/C23H23N5O3/c1-15-4-8-17(9-5-15)12-24-20(29)14-27-19-13-25-26(3)21(19)22(30)28(23(27)31)18-10-6-16(2)7-11-18/h4-11,13H,12,14H2,1-3H3,(H,24,29)
InChIKeyHJJZWEZWZWOJTJ-UHFFFAOYSA-N
XLogP1.82
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53043926
1-methyl-6-(4-methylphenyl)-4-[(3-methylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 45106017
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 22429464
2-[3-(4-methoxyphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 71841399
N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetamide
CID 71841414
2-(6-methyl-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53153187
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
2-[2,4-dioxo-3-(3,4,5-trimethoxyphenyl)quinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 6621475
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429419
2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763194
2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 90542873
2-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 18592412

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-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 46506608) is 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3c2cnn3C)cc1.
What is the InChIKey of 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is HJJZWEZWZWOJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-4-8-17(9-5-15)12-24-20(29)14-27-19-13-25-26(3)21(19)22(30)28(23(27)31)18-10-6-16(2)7-11-18/h4-11,13H,12,14H2,1-3H3,(H,24,29).
What are the key properties of 2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[1-methyl-6-(4-methylphenyl)-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 417.47 g/mol, XLogP of 1.82, 5 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-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46506608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).