5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C22H23N3O5 — CID 59389443

IUPAC5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(O/N=C3\CCOC(c4ccccc4)C3)[nH]c(=O)c12
InChIInChI=1S/C22H23N3O5/c1-2-3-7-15-12-18(26)29-21-19(15)20(27)23-22(24-21)30-25-16-10-11-28-17(13-16)14-8-5-4-6-9-14/h4-6,8-9,12,17H,2-3,7,10-11,13H2,1H3,(H,23,24,27)/b25-16+
InChIKeyYTVWAAOXDPCZQF-PCLIKHOPSA-N
MW409.44 g/mol
LogP3.51
Rot. Bonds6

About 5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59389443) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59389443
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(O/N=C3\CCOC(c4ccccc4)C3)[nH]c(=O)c12
InChIInChI=1S/C22H23N3O5/c1-2-3-7-15-12-18(26)29-21-19(15)20(27)23-22(24-21)30-25-16-10-11-28-17(13-16)14-8-5-4-6-9-14/h4-6,8-9,12,17H,2-3,7,10-11,13H2,1H3,(H,23,24,27)/b25-16+
InChIKeyYTVWAAOXDPCZQF-PCLIKHOPSA-N
XLogP3.51
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59389443) is 5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCc1cc(=O)oc2nc(O/N=C3\CCOC(c4ccccc4)C3)[nH]c(=O)c12.
What is the InChIKey of 5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is YTVWAAOXDPCZQF-PCLIKHOPSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-2-3-7-15-12-18(26)29-21-19(15)20(27)23-22(24-21)30-25-16-10-11-28-17(13-16)14-8-5-4-6-9-14/h4-6,8-9,12,17H,2-3,7,10-11,13H2,1H3,(H,23,24,27)/b25-16+.
What are the key properties of 5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 409.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59389443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).