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

C24H21F3N4O6 — CID 4211781

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2)(C(F)(F)F)C(=O)N3)cc1OC
InChIInChI=1S/C24H21F3N4O6/c1-36-15-9-8-13(12-16(15)37-2)10-11-31-18-17(20(33)29-22(31)35)23(21(34)28-18,24(25,26)27)30-19(32)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,28,34)(H,30,32)(H,29,33,35)
InChIKeyDWMLLNIYVOSTJW-UHFFFAOYSA-N
MW518.45 g/mol
LogP1.94
Rot. Bonds7

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

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 4211781) has the molecular formula C24H21F3N4O6 and a molecular weight of 518.45 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]benzamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID4211781
Molecular FormulaC24H21F3N4O6
Molecular Weight518.45 g/mol
Exact Mass518.14
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2)(C(F)(F)F)C(=O)N3)cc1OC
InChIInChI=1S/C24H21F3N4O6/c1-36-15-9-8-13(12-16(15)37-2)10-11-31-18-17(20(33)29-22(31)35)23(21(34)28-18,24(25,26)27)30-19(32)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,28,34)(H,30,32)(H,29,33,35)
InChIKeyDWMLLNIYVOSTJW-UHFFFAOYSA-N
XLogP1.94
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-5-(4-fluorophenyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 46845559
N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2,6-dioxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl}-4-methoxybenzamide
CID 5157172
N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl}thiophene-2-carboxamide
CID 4016701
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-3-phenylpropanamide
CID 2969817
3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 3889864
3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 3956240
3-[2-(1,3-Benzodioxol-5-yl)-2-keto-ethyl]-5-[4-(difluoromethoxy)phenyl]-5-methyl-hydantoin
CID 24981147
3-(1,3-Benzodioxol-5-ylmethyl)-8-[3,5-bis(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 44318269
5-[4-(Difluoromethoxy)-3-methoxyphenyl]-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 155562608
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-ethoxybenzamide
CID 4272906
N-[1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 4406899
6-(3,4-dimethoxyphenethyl)-1-methyl-4-phenyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 658794

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]benzamide?
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]benzamide (CID 4211781) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
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]benzamide?
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]benzamide is COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2)(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]benzamide?
The InChIKey is DWMLLNIYVOSTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O6/c1-36-15-9-8-13(12-16(15)37-2)10-11-31-18-17(20(33)29-22(31)35)23(21(34)28-18,24(25,26)27)30-19(32)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,28,34)(H,30,32)(H,29,33,35).
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]benzamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 518.45 g/mol, XLogP of 1.94, 7 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]benzamide is sourced from PubChem (CID 4211781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).