ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate

C20H27BrN2O4 — CID 22449662

IUPACethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate
SMILESCCOC(=O)CCCCCn1c(=O)c2ccccc2n(CCCCBr)c1=O
InChIInChI=1S/C20H27BrN2O4/c1-2-27-18(24)12-4-3-8-15-23-19(25)16-10-5-6-11-17(16)22(20(23)26)14-9-7-13-21/h5-6,10-11H,2-4,7-9,12-15H2,1H3
InChIKeyGUVXSBYNSIWJKK-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.46
Rot. Bonds11

About ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate

ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate (PubChem CID 22449662) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate
PubChem CID22449662
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC Nameethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate
SMILESCCOC(=O)CCCCCn1c(=O)c2ccccc2n(CCCCBr)c1=O
InChIInChI=1S/C20H27BrN2O4/c1-2-27-18(24)12-4-3-8-15-23-19(25)16-10-5-6-11-17(16)22(20(23)26)14-9-7-13-21/h5-6,10-11H,2-4,7-9,12-15H2,1H3
InChIKeyGUVXSBYNSIWJKK-UHFFFAOYSA-N
XLogP3.46
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate?
The IUPAC name of ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate (CID 22449662) is ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate.
What is the SMILES notation for ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate?
The canonical SMILES for ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate is CCOC(=O)CCCCCn1c(=O)c2ccccc2n(CCCCBr)c1=O.
What is the InChIKey of ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate?
The InChIKey is GUVXSBYNSIWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O4/c1-2-27-18(24)12-4-3-8-15-23-19(25)16-10-5-6-11-17(16)22(20(23)26)14-9-7-13-21/h5-6,10-11H,2-4,7-9,12-15H2,1H3.
What are the key properties of ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate?
ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate has a molecular weight of 439.35 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate is sourced from PubChem (CID 22449662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).