3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C21H19FN4O3 — CID 73451630

IUPAC3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)Nc2ccc(F)cc2)C2NC(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C21H19FN4O3/c1-25-12-16(19(27)23-15-9-7-14(22)8-10-15)17-18(25)20(28)26(21(29)24-17)11-13-5-3-2-4-6-13/h2-10,12,17-18H,11H2,1H3,(H,23,27)(H,24,29)
InChIKeyFXQBHZVUBHVWGU-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.08
Rot. Bonds4

About 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 73451630) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID73451630
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)Nc2ccc(F)cc2)C2NC(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C21H19FN4O3/c1-25-12-16(19(27)23-15-9-7-14(22)8-10-15)17-18(25)20(28)26(21(29)24-17)11-13-5-3-2-4-6-13/h2-10,12,17-18H,11H2,1H3,(H,23,27)(H,24,29)
InChIKeyFXQBHZVUBHVWGU-UHFFFAOYSA-N
XLogP2.08
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-N-(4-ethoxyphenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451634
3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74753879
3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74753913
3-benzyl-5-methyl-7-(morpholine-4-carbonyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 74753924
3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74535108
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CID 156589819
2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 2090381
3-N-(1-benzylpiperidin-4-yl)-2-fluoro-1-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 155425453
2-benzylsulfonyl-N-(4-fluorophenyl)benzamide
CID 6457202
2-(3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)-N-(4-fluorophenyl)acetamide
CID 2892579
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 73451630) is 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CN1C=C(C(=O)Nc2ccc(F)cc2)C2NC(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is FXQBHZVUBHVWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-25-12-16(19(27)23-15-9-7-14(22)8-10-15)17-18(25)20(28)26(21(29)24-17)11-13-5-3-2-4-6-13/h2-10,12,17-18H,11H2,1H3,(H,23,27)(H,24,29).
What are the key properties of 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 73451630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).