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

C24H29N5O4 — CID 24742945

IUPAC2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC/C(=N\Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N5O4/c1-3-8-19(29-13-11-28(12-14-29)16-17-9-6-5-7-10-17)27-33-24-25-22(31)21-18(4-2)15-20(30)32-23(21)26-24/h5-7,9-10,15H,3-4,8,11-14,16H2,1-2H3,(H,25,26,31)/b27-19+
InChIKeyBDNBGAJOJGZOIY-ZXVVBBHZSA-N
MW451.53 g/mol
LogP2.75
Rot. Bonds7

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

2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24742945) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24742945
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC/C(=N\Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N5O4/c1-3-8-19(29-13-11-28(12-14-29)16-17-9-6-5-7-10-17)27-33-24-25-22(31)21-18(4-2)15-20(30)32-23(21)26-24/h5-7,9-10,15H,3-4,8,11-14,16H2,1-2H3,(H,25,26,31)/b27-19+
InChIKeyBDNBGAJOJGZOIY-ZXVVBBHZSA-N
XLogP2.75
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.75
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 2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24742945) is 2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC/C(=N\Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is BDNBGAJOJGZOIY-ZXVVBBHZSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-3-8-19(29-13-11-28(12-14-29)16-17-9-6-5-7-10-17)27-33-24-25-22(31)21-18(4-2)15-20(30)32-23(21)26-24/h5-7,9-10,15H,3-4,8,11-14,16H2,1-2H3,(H,25,26,31)/b27-19+.
What are the key properties of 2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 451.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24742945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).