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

C25H29F2N5O4 — CID 24743113

IUPAC5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(O/N=C(/CCC)N3CCN(c4ccc(F)cc4F)CC3)[nH]c(=O)c12
InChIInChI=1S/C25H29F2N5O4/c1-3-5-7-16-14-21(33)35-24-22(16)23(34)28-25(29-24)36-30-20(6-4-2)32-12-10-31(11-13-32)19-9-8-17(26)15-18(19)27/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,28,29,34)/b30-20-
InChIKeyHCULROCJKGPCGU-COEJQBHMSA-N
MW501.53 g/mol
LogP3.81
Rot. Bonds8

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

5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24743113) has the molecular formula C25H29F2N5O4 and a molecular weight of 501.53 g/mol. Its IUPAC name is 5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24743113
Molecular FormulaC25H29F2N5O4
Molecular Weight501.53 g/mol
Exact Mass501.22
IUPAC Name5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(O/N=C(/CCC)N3CCN(c4ccc(F)cc4F)CC3)[nH]c(=O)c12
InChIInChI=1S/C25H29F2N5O4/c1-3-5-7-16-14-21(33)35-24-22(16)23(34)28-25(29-24)36-30-20(6-4-2)32-12-10-31(11-13-32)19-9-8-17(26)15-18(19)27/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,28,29,34)/b30-20-
InChIKeyHCULROCJKGPCGU-COEJQBHMSA-N
XLogP3.81
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.81
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-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24743113) is 5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCc1cc(=O)oc2nc(O/N=C(/CCC)N3CCN(c4ccc(F)cc4F)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is HCULROCJKGPCGU-COEJQBHMSA-N. The full InChI is InChI=1S/C25H29F2N5O4/c1-3-5-7-16-14-21(33)35-24-22(16)23(34)28-25(29-24)36-30-20(6-4-2)32-12-10-31(11-13-32)19-9-8-17(26)15-18(19)27/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,28,29,34)/b30-20-.
What are the key properties of 5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 501.53 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(Z)-1-[4-(2,4-difluorophenyl)piperazin-1-yl]butylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24743113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).