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

C21H26FN3O4 — CID 59311286

IUPACethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2cc(F)c(NCC3CC3)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C21H26FN3O4/c1-2-29-19(26)12-24-20(27)15-9-16(22)17(23-11-13-7-8-13)10-18(15)25(21(24)28)14-5-3-4-6-14/h9-10,13-14,23H,2-8,11-12H2,1H3
InChIKeyXHAGITKNPSMOGA-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.80
Rot. Bonds7

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

ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate (PubChem CID 59311286) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate
PubChem CID59311286
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Nameethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2cc(F)c(NCC3CC3)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C21H26FN3O4/c1-2-29-19(26)12-24-20(27)15-9-16(22)17(23-11-13-7-8-13)10-18(15)25(21(24)28)14-5-3-4-6-14/h9-10,13-14,23H,2-8,11-12H2,1H3
InChIKeyXHAGITKNPSMOGA-UHFFFAOYSA-N
XLogP2.80
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetyl]-methylamino]acetate
CID 59311248
ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate
CID 59311158
ethyl 4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate
CID 91455750
ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate
CID 59311125
ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate
CID 59311209
5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid
CID 59311163
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(4-hydroxybutyl)quinazoline-2,4-dione
CID 59311303
4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid
CID 59311297
3-acetyl-1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoroquinolin-4-one
CID 143677029
[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate
CID 91115110
7-(cyclohexylamino)-1-cyclopentyl-3-(2,3-dihydroxypropyl)-6-fluoroquinazoline-2,4-dione
CID 59311193
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide
CID 59311151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate (CID 59311286) is ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2cc(F)c(NCC3CC3)cc2n(C2CCCC2)c1=O.
What is the InChIKey of ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate?
The InChIKey is XHAGITKNPSMOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-2-29-19(26)12-24-20(27)15-9-16(22)17(23-11-13-7-8-13)10-18(15)25(21(24)28)14-5-3-4-6-14/h9-10,13-14,23H,2-8,11-12H2,1H3.
What are the key properties of ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate?
ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate has a molecular weight of 403.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate is sourced from PubChem (CID 59311286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).