5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C23H27N5O4 — CID 91411872

IUPAC5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C(CCc3ccccc3)N3CCN(C)CC3)[nH]c(=O)c12
InChIInChI=1S/C23H27N5O4/c1-3-17-15-19(29)31-22-20(17)21(30)24-23(25-22)32-26-18(28-13-11-27(2)12-14-28)10-9-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,24,25,30)
InChIKeyYGJNLHPYEKOQHQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.01
Rot. Bonds6

About 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 91411872) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID91411872
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C(CCc3ccccc3)N3CCN(C)CC3)[nH]c(=O)c12
InChIInChI=1S/C23H27N5O4/c1-3-17-15-19(29)31-22-20(17)21(30)24-23(25-22)32-26-18(28-13-11-27(2)12-14-28)10-9-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,24,25,30)
InChIKeyYGJNLHPYEKOQHQ-UHFFFAOYSA-N
XLogP2.01
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.01
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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Related Compounds

5-ethyl-2-phenethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53326574
2-[[8-(1-ethoxyethenyl)-8-azabicyclo[3.2.1]octan-3-ylidene]amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187684
2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187730
ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58925901
5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58925951
ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate
CID 58925955
2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59389565
2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 88966716
2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24742106
2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24742343
5-ethyl-2-[(E)-[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24742858
2-[(E)-1-(4-benzylpiperazin-1-yl)butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24742945

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 91411872) is 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(ON=C(CCc3ccccc3)N3CCN(C)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is YGJNLHPYEKOQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-3-17-15-19(29)31-22-20(17)21(30)24-23(25-22)32-26-18(28-13-11-27(2)12-14-28)10-9-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,24,25,30).
What are the key properties of 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 437.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 91411872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).