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

C20H29N5O4 — CID 24743032

IUPAC5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(O/N=C(\CCC)N3CCN(C)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H29N5O4/c1-4-6-8-14-13-16(26)28-19-17(14)18(27)21-20(22-19)29-23-15(7-5-2)25-11-9-24(3)10-12-25/h13H,4-12H2,1-3H3,(H,21,22,27)/b23-15+
InChIKeyFQRDUHSXVAUODG-HZHRSRAPSA-N
MW403.48 g/mol
LogP1.96
Rot. Bonds7

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

5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24743032) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24743032
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(O/N=C(\CCC)N3CCN(C)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H29N5O4/c1-4-6-8-14-13-16(26)28-19-17(14)18(27)21-20(22-19)29-23-15(7-5-2)25-11-9-24(3)10-12-25/h13H,4-12H2,1-3H3,(H,21,22,27)/b23-15+
InChIKeyFQRDUHSXVAUODG-HZHRSRAPSA-N
XLogP1.96
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.96
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': '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-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24743032) is 5-butyl-2-[(E)-1-(4-methylpiperazin-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-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCc1cc(=O)oc2nc(O/N=C(\CCC)N3CCN(C)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is FQRDUHSXVAUODG-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-4-6-8-14-13-16(26)28-19-17(14)18(27)21-20(22-19)29-23-15(7-5-2)25-11-9-24(3)10-12-25/h13H,4-12H2,1-3H3,(H,21,22,27)/b23-15+.
What are the key properties of 5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-butyl-2-[(E)-1-(4-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 403.48 g/mol, XLogP of 1.96, 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-methylpiperazin-1-yl)butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24743032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).