2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C23H25F2N5O4 — CID 58925957

IUPAC2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC/C(=N\Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H25F2N5O4/c1-3-5-18(30-10-8-29(9-11-30)17-7-6-15(24)13-16(17)25)28-34-23-26-21(32)20-14(4-2)12-19(31)33-22(20)27-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,26,27,32)/b28-18+
InChIKeyPQHSHHCGICTDDO-MTDXEUNCSA-N
MW473.48 g/mol
LogP3.03
Rot. Bonds6

About 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58925957) has the molecular formula C23H25F2N5O4 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58925957
Molecular FormulaC23H25F2N5O4
Molecular Weight473.48 g/mol
Exact Mass473.19
IUPAC Name2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC/C(=N\Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H25F2N5O4/c1-3-5-18(30-10-8-29(9-11-30)17-7-6-15(24)13-16(17)25)28-34-23-26-21(32)20-14(4-2)12-19(31)33-22(20)27-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,26,27,32)/b28-18+
InChIKeyPQHSHHCGICTDDO-MTDXEUNCSA-N
XLogP3.03
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.03
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 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58925957) is 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC/C(=N\Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)N1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is PQHSHHCGICTDDO-MTDXEUNCSA-N. The full InChI is InChI=1S/C23H25F2N5O4/c1-3-5-18(30-10-8-29(9-11-30)17-7-6-15(24)13-16(17)25)28-34-23-26-21(32)20-14(4-2)12-19(31)33-22(20)27-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,26,27,32)/b28-18+.
What are the key properties of 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 473.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58925957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).