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

C25H23F3N4O7 — CID 5157172

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H23F3N4O7/c1-37-15-7-5-14(6-8-15)20(33)31-24(25(26,27)28)18-19(29-22(24)35)32(23(36)30-21(18)34)11-10-13-4-9-16(38-2)17(12-13)39-3/h4-9,12H,10-11H2,1-3H3,(H,29,35)(H,31,33)(H,30,34,36)
InChIKeyFMTBZLXEDWDMRL-UHFFFAOYSA-N
MW548.47 g/mol
LogP1.94
Rot. Bonds8

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

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methoxybenzamide (PubChem CID 5157172) has the molecular formula C25H23F3N4O7 and a molecular weight of 548.47 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]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methoxybenzamide
PubChem CID5157172
Molecular FormulaC25H23F3N4O7
Molecular Weight548.47 g/mol
Exact Mass548.15
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H23F3N4O7/c1-37-15-7-5-14(6-8-15)20(33)31-24(25(26,27)28)18-19(29-22(24)35)32(23(36)30-21(18)34)11-10-13-4-9-16(38-2)17(12-13)39-3/h4-9,12H,10-11H2,1-3H3,(H,29,35)(H,31,33)(H,30,34,36)
InChIKeyFMTBZLXEDWDMRL-UHFFFAOYSA-N
XLogP1.94
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(+/-)-5-((5-Methoxy-1-oxoisoindolin-2-yl)methyl)-5-phenylimidazolidine-2,4-dione
CID 11653224
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide
CID 90285955
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
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
5-Benzo[1,3]dioxol-5-yl-1-(2,6-difluoro-benzyl)-6-methyl-3-((R)-2-methylamino-2-phenyl-ethyl)-1H-pyrimidine-2,4-dione
CID 11156980
N-(6-amino-1-benzyl-2,4-diketo-pyrimidin-5-yl)-N-isobutyl-2,3-dihydro-1,4-benzodioxin-6-carboxamide
CID 24980798
3-[2-(1,3-Benzodioxol-5-yl)-2-keto-ethyl]-5-[4-(difluoromethoxy)phenyl]-5-methyl-hydantoin
CID 24981147
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 24982361
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

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]-4-methoxybenzamide?
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]-4-methoxybenzamide (CID 5157172) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methoxybenzamide.
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]-4-methoxybenzamide?
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]-4-methoxybenzamide is COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccc(OC)c(OC)c2)cc1.
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]-4-methoxybenzamide?
The InChIKey is FMTBZLXEDWDMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O7/c1-37-15-7-5-14(6-8-15)20(33)31-24(25(26,27)28)18-19(29-22(24)35)32(23(36)30-21(18)34)11-10-13-4-9-16(38-2)17(12-13)39-3/h4-9,12H,10-11H2,1-3H3,(H,29,35)(H,31,33)(H,30,34,36).
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]-4-methoxybenzamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methoxybenzamide has a molecular weight of 548.47 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-methoxybenzamide is sourced from PubChem (CID 5157172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).