5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione

C16H18FN5O3 — CID 15751517

IUPAC5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione
SMILESCCn1c2cc(N3CCNCC3)c(F)cc2n2c(=O)n(O)c(=O)cc12
InChIInChI=1S/C16H18FN5O3/c1-2-20-12-8-11(19-5-3-18-4-6-19)10(17)7-13(12)21-14(20)9-15(23)22(25)16(21)24/h7-9,18,25H,2-6H2,1H3
InChIKeyRYPKXRDEHKDGOY-UHFFFAOYSA-N
MW347.35 g/mol
LogP0.22
Rot. Bonds2

About 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione

5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione (PubChem CID 15751517) has the molecular formula C16H18FN5O3 and a molecular weight of 347.35 g/mol. Its IUPAC name is 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione
PubChem CID15751517
Molecular FormulaC16H18FN5O3
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC Name5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione
SMILESCCn1c2cc(N3CCNCC3)c(F)cc2n2c(=O)n(O)c(=O)cc12
InChIInChI=1S/C16H18FN5O3/c1-2-20-12-8-11(19-5-3-18-4-6-19)10(17)7-13(12)21-14(20)9-15(23)22(25)16(21)24/h7-9,18,25H,2-6H2,1H3
InChIKeyRYPKXRDEHKDGOY-UHFFFAOYSA-N
XLogP0.22
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione?
The IUPAC name of 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione (CID 15751517) is 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione.
What is the SMILES notation for 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione?
The canonical SMILES for 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione is CCn1c2cc(N3CCNCC3)c(F)cc2n2c(=O)n(O)c(=O)cc12.
What is the InChIKey of 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione?
The InChIKey is RYPKXRDEHKDGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O3/c1-2-20-12-8-11(19-5-3-18-4-6-19)10(17)7-13(12)21-14(20)9-15(23)22(25)16(21)24/h7-9,18,25H,2-6H2,1H3.
What are the key properties of 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione?
5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione has a molecular weight of 347.35 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-fluoro-2-hydroxy-7-piperazin-1-ylpyrimido[1,6-a]benzimidazole-1,3-dione is sourced from PubChem (CID 15751517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).