1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C20H22N8O5 — CID 156593072

IUPAC1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(/N=N/c1c(O)n(C)c(=O)n(C)c1=O)N2C
InChIInChI=1S/C20H22N8O5/c1-24-13-14(25(2)20(33)28(17(13)31)10-11-8-6-5-7-9-11)21-18(24)23-22-12-15(29)26(3)19(32)27(4)16(12)30/h5-9,13-14,29H,10H2,1-4H3/b23-22+
InChIKeyMNNKLVXOQGNTEF-GHVJWSGMSA-N
MW454.45 g/mol
LogP-0.04
Rot. Bonds3

About 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione

1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 156593072) has the molecular formula C20H22N8O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID156593072
Molecular FormulaC20H22N8O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(/N=N/c1c(O)n(C)c(=O)n(C)c1=O)N2C
InChIInChI=1S/C20H22N8O5/c1-24-13-14(25(2)20(33)28(17(13)31)10-11-8-6-5-7-9-11)21-18(24)23-22-12-15(29)26(3)19(32)27(4)16(12)30/h5-9,13-14,29H,10H2,1-4H3/b23-22+
InChIKeyMNNKLVXOQGNTEF-GHVJWSGMSA-N
XLogP-0.04
TPSA145.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 156593072) is 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(/N=N/c1c(O)n(C)c(=O)n(C)c1=O)N2C.
What is the InChIKey of 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MNNKLVXOQGNTEF-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H22N8O5/c1-24-13-14(25(2)20(33)28(17(13)31)10-11-8-6-5-7-9-11)21-18(24)23-22-12-15(29)26(3)19(32)27(4)16(12)30/h5-9,13-14,29H,10H2,1-4H3/b23-22+.
What are the key properties of 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 454.45 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156593072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).