6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione

C26H20Cl2N6O4 — CID 157455893

IUPAC6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione
SMILESO=C1c2[nH]c(=O)[nH]c(=O)c2CN1Cc1ccccc1.O=C1c2nc(Cl)nc(Cl)c2CN1Cc1ccccc1
InChIInChI=1S/C13H9Cl2N3O.C13H11N3O3/c14-11-9-7-18(6-8-4-2-1-3-5-8)12(19)10(9)16-13(15)17-11;17-11-9-7-16(6-8-4-2-1-3-5-8)12(18)10(9)14-13(19)15-11/h1-5H,6-7H2;1-5H,6-7H2,(H2,14,15,17,19)
InChIKeyBTIURIBHUOEJOU-UHFFFAOYSA-N
MW551.39 g/mol
LogP3.16
Rot. Bonds4

About 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione

6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione (PubChem CID 157455893) has the molecular formula C26H20Cl2N6O4 and a molecular weight of 551.39 g/mol. Its IUPAC name is 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione
PubChem CID157455893
Molecular FormulaC26H20Cl2N6O4
Molecular Weight551.39 g/mol
Exact Mass550.09
IUPAC Name6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione
SMILESO=C1c2[nH]c(=O)[nH]c(=O)c2CN1Cc1ccccc1.O=C1c2nc(Cl)nc(Cl)c2CN1Cc1ccccc1
InChIInChI=1S/C13H9Cl2N3O.C13H11N3O3/c14-11-9-7-18(6-8-4-2-1-3-5-8)12(19)10(9)16-13(15)17-11;17-11-9-7-16(6-8-4-2-1-3-5-8)12(18)10(9)14-13(19)15-11/h1-5H,6-7H2;1-5H,6-7H2,(H2,14,15,17,19)
InChIKeyBTIURIBHUOEJOU-UHFFFAOYSA-N
XLogP3.16
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione with MolForge

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Related Compounds

7-benzyl-2,4-dichloro-5,8-dihydropyrido[3,4-d]pyrimidin-6-one
CID 163223098
6-benzyl-2,4-dimorpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431755
1-benzyl-3,4-dichloro-2H-pyrrol-5-one
CID 22345347
2,4-dichloro-7-(2-phenylethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 170724844
2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 620249
2,4-dibenzyl-1H-pyrrolo[3,4-b]indol-3-one
CID 134117126
4-benzyl-2,2,7,7-tetramethyl-1,4-diazepan-5-one
CID 57087301
7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 177261613
2-benzyl-4-methyl-3,9-dihydropyrrolo[3,4-b]carbazol-1-one
CID 135016773
3-benzylimidazolidin-4-one
CID 14175562
5-benzhydrylidene-3-benzyl-1,3-oxazolidin-2-one
CID 132522925
1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea
CID 53188472

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione?
The IUPAC name of 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione (CID 157455893) is 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione is O=C1c2[nH]c(=O)[nH]c(=O)c2CN1Cc1ccccc1.O=C1c2nc(Cl)nc(Cl)c2CN1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione?
The InChIKey is BTIURIBHUOEJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O.C13H11N3O3/c14-11-9-7-18(6-8-4-2-1-3-5-8)12(19)10(9)16-13(15)17-11;17-11-9-7-16(6-8-4-2-1-3-5-8)12(18)10(9)14-13(19)15-11/h1-5H,6-7H2;1-5H,6-7H2,(H2,14,15,17,19).
What are the key properties of 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione?
6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione has a molecular weight of 551.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one;6-benzyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 157455893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).