ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate

C25H35FN4O4 — CID 59311158

IUPACethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate
SMILESCCOC(=O)CNCCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C25H35FN4O4/c1-2-34-23(31)16-27-12-13-29-24(32)19-14-20(26)21(28-17-8-4-3-5-9-17)15-22(19)30(25(29)33)18-10-6-7-11-18/h14-15,17-18,27-28H,2-13,16H2,1H3
InChIKeyDJJGROHZGYUKDX-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.31
Rot. Bonds9

About ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate

ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate (PubChem CID 59311158) has the molecular formula C25H35FN4O4 and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate
PubChem CID59311158
Molecular FormulaC25H35FN4O4
Molecular Weight474.58 g/mol
Exact Mass474.26
IUPAC Nameethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate
SMILESCCOC(=O)CNCCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C25H35FN4O4/c1-2-34-23(31)16-27-12-13-29-24(32)19-14-20(26)21(28-17-8-4-3-5-9-17)15-22(19)30(25(29)33)18-10-6-7-11-18/h14-15,17-18,27-28H,2-13,16H2,1H3
InChIKeyDJJGROHZGYUKDX-UHFFFAOYSA-N
XLogP3.31
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate?
The IUPAC name of ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate (CID 59311158) is ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate?
The canonical SMILES for ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate is CCOC(=O)CNCCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O.
What is the InChIKey of ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate?
The InChIKey is DJJGROHZGYUKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O4/c1-2-34-23(31)16-27-12-13-29-24(32)19-14-20(26)21(28-17-8-4-3-5-9-17)15-22(19)30(25(29)33)18-10-6-7-11-18/h14-15,17-18,27-28H,2-13,16H2,1H3.
What are the key properties of ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate?
ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate has a molecular weight of 474.58 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate is sourced from PubChem (CID 59311158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).