N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide

C23H22N4O4 — CID 42906110

IUPACN-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)NCc1ccccc1
InChIInChI=1S/C23H22N4O4/c1-26-22(30)19-17(12-18(28)24-13-15-8-4-2-5-9-15)21(29)25-20(19)27(23(26)31)14-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyOECMVQKQEHWCCU-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.34
Rot. Bonds6

About N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide

N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 42906110) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID42906110
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)NCc1ccccc1
InChIInChI=1S/C23H22N4O4/c1-26-22(30)19-17(12-18(28)24-13-15-8-4-2-5-9-15)21(29)25-20(19)27(23(26)31)14-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyOECMVQKQEHWCCU-UHFFFAOYSA-N
XLogP1.34
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(1-butyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide
CID 42906113
2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 4784701
2-(1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-(3-phenylpropyl)acetamide
CID 42649517
2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 98139412
N-benzyl-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502382
N-benzyl-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 795021
N-benzyl-2-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)acetamide
CID 177414961
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
N-benzyl-2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 1352347
N-[(4-fluorophenyl)methyl]-2-(2-oxo-1,3-dihydroindol-3-yl)acetamide
CID 110694604
N-[(4-chlorophenyl)methyl]-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502441
methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
CID 59926336

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide (CID 42906110) is N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide is Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is OECMVQKQEHWCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-26-22(30)19-17(12-18(28)24-13-15-8-4-2-5-9-15)21(29)25-20(19)27(23(26)31)14-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 418.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 42906110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).