2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C24H34N4O4 — CID 89336949

IUPAC2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESC=C(CC)N1CCCC1C/C(CC)=N/Oc1nc2oc(=O)cc(CCCCC)c2c(=O)[nH]1
InChIInChI=1S/C24H34N4O4/c1-5-8-9-11-17-14-20(29)31-23-21(17)22(30)25-24(26-23)32-27-18(7-3)15-19-12-10-13-28(19)16(4)6-2/h14,19H,4-13,15H2,1-3H3,(H,25,26,30)/b27-18+
InChIKeyJASPECJEZCAHLK-OVVQPSECSA-N
MW442.56 g/mol
LogP4.53
Rot. Bonds11

About 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 89336949) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID89336949
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESC=C(CC)N1CCCC1C/C(CC)=N/Oc1nc2oc(=O)cc(CCCCC)c2c(=O)[nH]1
InChIInChI=1S/C24H34N4O4/c1-5-8-9-11-17-14-20(29)31-23-21(17)22(30)25-24(26-23)32-27-18(7-3)15-19-12-10-13-28(19)16(4)6-2/h14,19H,4-13,15H2,1-3H3,(H,25,26,30)/b27-18+
InChIKeyJASPECJEZCAHLK-OVVQPSECSA-N
XLogP4.53
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 89336949) is 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is C=C(CC)N1CCCC1C/C(CC)=N/Oc1nc2oc(=O)cc(CCCCC)c2c(=O)[nH]1.
What is the InChIKey of 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JASPECJEZCAHLK-OVVQPSECSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-5-8-9-11-17-14-20(29)31-23-21(17)22(30)25-24(26-23)32-27-18(7-3)15-19-12-10-13-28(19)16(4)6-2/h14,19H,4-13,15H2,1-3H3,(H,25,26,30)/b27-18+.
What are the key properties of 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 442.56 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(1-but-1-en-2-ylpyrrolidin-2-yl)butan-2-ylideneamino]oxy-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 89336949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).