5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C19H26IN5O4 — CID 172924169

IUPAC5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(O/N=C(\CCC)N3CCN(I)CC3)[nH]c(=O)c12
InChIInChI=1S/C19H26IN5O4/c1-3-5-7-13-12-15(26)28-18-16(13)17(27)21-19(22-18)29-23-14(6-4-2)24-8-10-25(20)11-9-24/h12H,3-11H2,1-2H3,(H,21,22,27)/b23-14+
InChIKeyJHXWUWGZIYNMBZ-OEAKJJBVSA-N
MW515.35 g/mol
LogP2.68
Rot. Bonds7

About 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 172924169) has the molecular formula C19H26IN5O4 and a molecular weight of 515.35 g/mol. Its IUPAC name is 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID172924169
Molecular FormulaC19H26IN5O4
Molecular Weight515.35 g/mol
Exact Mass515.10
IUPAC Name5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(O/N=C(\CCC)N3CCN(I)CC3)[nH]c(=O)c12
InChIInChI=1S/C19H26IN5O4/c1-3-5-7-13-12-15(26)28-18-16(13)17(27)21-19(22-18)29-23-14(6-4-2)24-8-10-25(20)11-9-24/h12H,3-11H2,1-2H3,(H,21,22,27)/b23-14+
InChIKeyJHXWUWGZIYNMBZ-OEAKJJBVSA-N
XLogP2.68
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 172924169) is 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCc1cc(=O)oc2nc(O/N=C(\CCC)N3CCN(I)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JHXWUWGZIYNMBZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H26IN5O4/c1-3-5-7-13-12-15(26)28-18-16(13)17(27)21-19(22-18)29-23-14(6-4-2)24-8-10-25(20)11-9-24/h12H,3-11H2,1-2H3,(H,21,22,27)/b23-14+.
What are the key properties of 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 515.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(E)-1-(4-iodopiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 172924169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).