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

C14H18N8O5 — CID 156593104

IUPAC7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H18N8O5/c1-3-4-5-22-7-8(21(2)14(27)18-11(7)25)15-12(22)20-19-6-9(23)16-13(26)17-10(6)24/h7-8H,3-5H2,1-2H3,(H,18,25,27)(H3,16,17,23,24,26)/b20-19+
InChIKeyMQFZQZSWEQGABT-FMQUCBEESA-N
MW378.35 g/mol
LogP-0.80
Rot. Bonds4

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

7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 156593104) has the molecular formula C14H18N8O5 and a molecular weight of 378.35 g/mol. Its IUPAC name is 7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID156593104
Molecular FormulaC14H18N8O5
Molecular Weight378.35 g/mol
Exact Mass378.14
IUPAC Name7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H18N8O5/c1-3-4-5-22-7-8(21(2)14(27)18-11(7)25)15-12(22)20-19-6-9(23)16-13(26)17-10(6)24/h7-8H,3-5H2,1-2H3,(H,18,25,27)(H3,16,17,23,24,26)/b20-19+
InChIKeyMQFZQZSWEQGABT-FMQUCBEESA-N
XLogP-0.80
TPSA175.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 156593104) is 7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione is CCCCN1C(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MQFZQZSWEQGABT-FMQUCBEESA-N. The full InChI is InChI=1S/C14H18N8O5/c1-3-4-5-22-7-8(21(2)14(27)18-11(7)25)15-12(22)20-19-6-9(23)16-13(26)17-10(6)24/h7-8H,3-5H2,1-2H3,(H,18,25,27)(H3,16,17,23,24,26)/b20-19+.
What are the key properties of 7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione?
7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 378.35 g/mol, XLogP of -0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156593104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).