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

C18H22F3N5O4 — CID 24742857

IUPAC5-ethyl-2-[(Z)-[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(O/N=C(/CCC(F)(F)F)N3CCN(C)CC3)[nH]c(=O)c12
InChIInChI=1S/C18H22F3N5O4/c1-3-11-10-13(27)29-16-14(11)15(28)22-17(23-16)30-24-12(4-5-18(19,20)21)26-8-6-25(2)7-9-26/h10H,3-9H2,1-2H3,(H,22,23,28)/b24-12-
InChIKeyTZCKYUSDQFTWAW-MSXFZWOLSA-N
MW429.40 g/mol
LogP1.72
Rot. Bonds5

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

5-ethyl-2-[(Z)-[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24742857) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is 5-ethyl-2-[(Z)-[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-ethyl-2-[(Z)-[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24742857
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC Name5-ethyl-2-[(Z)-[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(O/N=C(/CCC(F)(F)F)N3CCN(C)CC3)[nH]c(=O)c12
InChIInChI=1S/C18H22F3N5O4/c1-3-11-10-13(27)29-16-14(11)15(28)22-17(23-16)30-24-12(4-5-18(19,20)21)26-8-6-25(2)7-9-26/h10H,3-9H2,1-2H3,(H,22,23,28)/b24-12-
InChIKeyTZCKYUSDQFTWAW-MSXFZWOLSA-N
XLogP1.72
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.72
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-ethyl-2-[(Z)-[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-ethyl-2-[(Z)-[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24742857) is 5-ethyl-2-[(Z)-[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-ethyl-2-[(Z)-[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-ethyl-2-[(Z)-[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(O/N=C(/CCC(F)(F)F)N3CCN(C)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[(Z)-[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is TZCKYUSDQFTWAW-MSXFZWOLSA-N. The full InChI is InChI=1S/C18H22F3N5O4/c1-3-11-10-13(27)29-16-14(11)15(28)22-17(23-16)30-24-12(4-5-18(19,20)21)26-8-6-25(2)7-9-26/h10H,3-9H2,1-2H3,(H,22,23,28)/b24-12-.
What are the key properties of 5-ethyl-2-[(Z)-[4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[(Z)-[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 429.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(Z)-[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 24742857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).