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

C20H26F3N5O4 — CID 91387215

IUPAC5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(ON=C(CCC(F)(F)F)N3CCN(C)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H26F3N5O4/c1-3-4-5-13-12-15(29)31-18-16(13)17(30)24-19(25-18)32-26-14(6-7-20(21,22)23)28-10-8-27(2)9-11-28/h12H,3-11H2,1-2H3,(H,24,25,30)
InChIKeyGFFKSFRIVZBQCR-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.50
Rot. Bonds7

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

5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 91387215) has the molecular formula C20H26F3N5O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID91387215
Molecular FormulaC20H26F3N5O4
Molecular Weight457.45 g/mol
Exact Mass457.19
IUPAC Name5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(ON=C(CCC(F)(F)F)N3CCN(C)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H26F3N5O4/c1-3-4-5-13-12-15(29)31-18-16(13)17(30)24-19(25-18)32-26-14(6-7-20(21,22)23)28-10-8-27(2)9-11-28/h12H,3-11H2,1-2H3,(H,24,25,30)
InChIKeyGFFKSFRIVZBQCR-UHFFFAOYSA-N
XLogP2.50
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.50
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-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 91387215) is 5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCc1cc(=O)oc2nc(ON=C(CCC(F)(F)F)N3CCN(C)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GFFKSFRIVZBQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O4/c1-3-4-5-13-12-15(29)31-18-16(13)17(30)24-19(25-18)32-26-14(6-7-20(21,22)23)28-10-8-27(2)9-11-28/h12H,3-11H2,1-2H3,(H,24,25,30).
What are the key properties of 5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 457.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 91387215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).