2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

C22H17F3N4O4 — CID 3265450

IUPAC2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2C)(C(F)(F)F)C(=O)N3)cc1
InChIInChI=1S/C22H17F3N4O4/c1-11-7-9-13(10-8-11)29-16-15(18(31)27-20(29)33)21(19(32)26-16,22(23,24)25)28-17(30)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyTXURAPNVNFOFMH-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.28
Rot. Bonds3

About 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 3265450) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID3265450
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Name2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2C)(C(F)(F)F)C(=O)N3)cc1
InChIInChI=1S/C22H17F3N4O4/c1-11-7-9-13(10-8-11)29-16-15(18(31)27-20(29)33)21(19(32)26-16,22(23,24)25)28-17(30)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyTXURAPNVNFOFMH-UHFFFAOYSA-N
XLogP2.28
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 3265450) is 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2C)(C(F)(F)F)C(=O)N3)cc1.
What is the InChIKey of 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is TXURAPNVNFOFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-11-7-9-13(10-8-11)29-16-15(18(31)27-20(29)33)21(19(32)26-16,22(23,24)25)28-17(30)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H,26,32)(H,28,30)(H,27,31,33).
What are the key properties of 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 458.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 3265450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).