5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione

C17H20FN5O3 — CID 15751514

IUPAC5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione
SMILESCCn1c2cc(N3CCN(C)CC3)c(F)cc2n2c(=O)n(O)c(=O)cc12
InChIInChI=1S/C17H20FN5O3/c1-3-21-13-9-12(20-6-4-19(2)5-7-20)11(18)8-14(13)22-15(21)10-16(24)23(26)17(22)25/h8-10,26H,3-7H2,1-2H3
InChIKeyONSMROORCAFMFX-UHFFFAOYSA-N
MW361.38 g/mol
LogP0.56
Rot. Bonds2

About 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione

5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione (PubChem CID 15751514) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione
PubChem CID15751514
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione
SMILESCCn1c2cc(N3CCN(C)CC3)c(F)cc2n2c(=O)n(O)c(=O)cc12
InChIInChI=1S/C17H20FN5O3/c1-3-21-13-9-12(20-6-4-19(2)5-7-20)11(18)8-14(13)22-15(21)10-16(24)23(26)17(22)25/h8-10,26H,3-7H2,1-2H3
InChIKeyONSMROORCAFMFX-UHFFFAOYSA-N
XLogP0.56
TPSA75.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione with MolForge

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Related Compounds

1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 23210440
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-phenylmethoxyquinazoline-2,4-dione
CID 22632981
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate
CID 19101699
ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10431397
2,5-difluoro-4-(4-methylpiperazin-1-yl)phenol
CID 59447679
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
ethyl [1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] carbonate
CID 70471245
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride
CID 173371437
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione?
The IUPAC name of 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione (CID 15751514) is 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione.
What is the SMILES notation for 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione?
The canonical SMILES for 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione is CCn1c2cc(N3CCN(C)CC3)c(F)cc2n2c(=O)n(O)c(=O)cc12.
What is the InChIKey of 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione?
The InChIKey is ONSMROORCAFMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-3-21-13-9-12(20-6-4-19(2)5-7-20)11(18)8-14(13)22-15(21)10-16(24)23(26)17(22)25/h8-10,26H,3-7H2,1-2H3.
What are the key properties of 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione?
5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione has a molecular weight of 361.38 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-fluoro-2-hydroxy-7-(4-methylpiperazin-1-yl)pyrimido[1,6-a]benzimidazole-1,3-dione is sourced from PubChem (CID 15751514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).