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

C16H22N8O5 — CID 156590432

IUPAC7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H22N8O5/c1-5-6-7-24-9-10(21(2)15(28)18-11(9)25)17-14(24)20-19-8-12(26)22(3)16(29)23(4)13(8)27/h9-10,26H,5-7H2,1-4H3,(H,18,25,28)/b20-19+
InChIKeyZMRACXUDJMSQGC-FMQUCBEESA-N
MW406.40 g/mol
LogP-0.78
Rot. Bonds4

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

7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 156590432) has the molecular formula C16H22N8O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID156590432
Molecular FormulaC16H22N8O5
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Name7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H22N8O5/c1-5-6-7-24-9-10(21(2)15(28)18-11(9)25)17-14(24)20-19-8-12(26)22(3)16(29)23(4)13(8)27/h9-10,26H,5-7H2,1-4H3,(H,18,25,28)/b20-19+
InChIKeyZMRACXUDJMSQGC-FMQUCBEESA-N
XLogP-0.78
TPSA153.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
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 7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 156590432) is 7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione is CCCCN1C(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ZMRACXUDJMSQGC-FMQUCBEESA-N. The full InChI is InChI=1S/C16H22N8O5/c1-5-6-7-24-9-10(21(2)15(28)18-11(9)25)17-14(24)20-19-8-12(26)22(3)16(29)23(4)13(8)27/h9-10,26H,5-7H2,1-4H3,(H,18,25,28)/b20-19+.
What are the key properties of 7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione?
7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 406.40 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156590432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).