6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C22H23N3O5 — CID 18580741

IUPAC6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc(C2NC(=O)NC3=C2C(=O)N(Cc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5/c1-28-16-9-14(10-17(29-2)20(16)30-3)19-18-15(23-22(27)24-19)12-25(21(18)26)11-13-7-5-4-6-8-13/h4-10,19H,11-12H2,1-3H3,(H2,23,24,27)
InChIKeyZBYMIZVWQZMVGE-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.36
Rot. Bonds6

About 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 18580741) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID18580741
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc(C2NC(=O)NC3=C2C(=O)N(Cc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5/c1-28-16-9-14(10-17(29-2)20(16)30-3)19-18-15(23-22(27)24-19)12-25(21(18)26)11-13-7-5-4-6-8-13/h4-10,19H,11-12H2,1-3H3,(H2,23,24,27)
InChIKeyZBYMIZVWQZMVGE-UHFFFAOYSA-N
XLogP2.36
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 18580741) is 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cc(C2NC(=O)NC3=C2C(=O)N(Cc2ccccc2)C3)cc(OC)c1OC.
What is the InChIKey of 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is ZBYMIZVWQZMVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-28-16-9-14(10-17(29-2)20(16)30-3)19-18-15(23-22(27)24-19)12-25(21(18)26)11-13-7-5-4-6-8-13/h4-10,19H,11-12H2,1-3H3,(H2,23,24,27).
What are the key properties of 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 409.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 18580741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).