N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide

C22H25F3N4O6 — CID 2962323

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N3)cc1OC
InChIInChI=1S/C22H25F3N4O6/c1-20(2,3)17(31)28-21(22(23,24)25)14-15(26-18(21)32)29(19(33)27-16(14)30)9-8-11-6-7-12(34-4)13(10-11)35-5/h6-7,10H,8-9H2,1-5H3,(H,26,32)(H,28,31)(H,27,30,33)
InChIKeyDEDOBTBTAFYHMF-UHFFFAOYSA-N
MW498.46 g/mol
LogP1.67
Rot. Bonds6

About N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide (PubChem CID 2962323) has the molecular formula C22H25F3N4O6 and a molecular weight of 498.46 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide
PubChem CID2962323
Molecular FormulaC22H25F3N4O6
Molecular Weight498.46 g/mol
Exact Mass498.17
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N3)cc1OC
InChIInChI=1S/C22H25F3N4O6/c1-20(2,3)17(31)28-21(22(23,24)25)14-15(26-18(21)32)29(19(33)27-16(14)30)9-8-11-6-7-12(34-4)13(10-11)35-5/h6-7,10H,8-9H2,1-5H3,(H,26,32)(H,28,31)(H,27,30,33)
InChIKeyDEDOBTBTAFYHMF-UHFFFAOYSA-N
XLogP1.67
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide
CID 98058872
2-chloro-N-[(5R)-2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 98153226
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
CID 2962325
2-fluoro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3363443
N-[(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-2,2-dimethylpropanamide
CID 2217179
N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 2968825
N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide
CID 2007159
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2962074
4-chloro-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 3785162
N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide
CID 40936967
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3980734

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide (CID 2962323) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide is COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N3)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide?
The InChIKey is DEDOBTBTAFYHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O6/c1-20(2,3)17(31)28-21(22(23,24)25)14-15(26-18(21)32)29(19(33)27-16(14)30)9-8-11-6-7-12(34-4)13(10-11)35-5/h6-7,10H,8-9H2,1-5H3,(H,26,32)(H,28,31)(H,27,30,33).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide has a molecular weight of 498.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 2962323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).