7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione

C29H36FN3O3 — CID 59311085

IUPAC7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione
SMILESO=c1c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c(=O)n1CCCOCc1ccccc1
InChIInChI=1S/C29H36FN3O3/c30-25-18-24-27(19-26(25)31-22-12-5-2-6-13-22)33(23-14-7-8-15-23)29(35)32(28(24)34)16-9-17-36-20-21-10-3-1-4-11-21/h1,3-4,10-11,18-19,22-23,31H,2,5-9,12-17,20H2
InChIKeyPQVIUOFPFVXHCA-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.77
Rot. Bonds9

About 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione

7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione (PubChem CID 59311085) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione
PubChem CID59311085
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione
SMILESO=c1c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c(=O)n1CCCOCc1ccccc1
InChIInChI=1S/C29H36FN3O3/c30-25-18-24-27(19-26(25)31-22-12-5-2-6-13-22)33(23-14-7-8-15-23)29(35)32(28(24)34)16-9-17-36-20-21-10-3-1-4-11-21/h1,3-4,10-11,18-19,22-23,31H,2,5-9,12-17,20H2
InChIKeyPQVIUOFPFVXHCA-UHFFFAOYSA-N
XLogP5.77
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(4-hydroxybutyl)quinazoline-2,4-dione
CID 59311303
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid
CID 59311067
2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid
CID 59311301
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
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-hydroxyquinazoline-2,4-dione
CID 68590320
5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid
CID 59311163
ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate
CID 59311158
2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid
CID 25028694
2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl-methylsulfanylcarbothioylamino]acetic acid
CID 59311097
N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 59311291
ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate
CID 59311209

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione?
The IUPAC name of 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione (CID 59311085) is 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione.
What is the SMILES notation for 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione?
The canonical SMILES for 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione is O=c1c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c(=O)n1CCCOCc1ccccc1.
What is the InChIKey of 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione?
The InChIKey is PQVIUOFPFVXHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c30-25-18-24-27(19-26(25)31-22-12-5-2-6-13-22)33(23-14-7-8-15-23)29(35)32(28(24)34)16-9-17-36-20-21-10-3-1-4-11-21/h1,3-4,10-11,18-19,22-23,31H,2,5-9,12-17,20H2.
What are the key properties of 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione?
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione has a molecular weight of 493.62 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(3-phenylmethoxypropyl)quinazoline-2,4-dione is sourced from PubChem (CID 59311085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).