methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate

C19H23BrN2O4 — CID 22449627

IUPACmethyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(n2c(=O)c3ccccc3n(CCCCBr)c2=O)CCCC1
InChIInChI=1S/C19H23BrN2O4/c1-26-17(24)19(10-4-5-11-19)22-16(23)14-8-2-3-9-15(14)21(18(22)25)13-7-6-12-20/h2-3,8-9H,4-7,10-13H2,1H3
InChIKeyICGVAUFHKWCMNF-UHFFFAOYSA-N
MW423.31 g/mol
LogP2.78
Rot. Bonds6

About methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate

methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate (PubChem CID 22449627) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate
PubChem CID22449627
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Namemethyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(n2c(=O)c3ccccc3n(CCCCBr)c2=O)CCCC1
InChIInChI=1S/C19H23BrN2O4/c1-26-17(24)19(10-4-5-11-19)22-16(23)14-8-2-3-9-15(14)21(18(22)25)13-7-6-12-20/h2-3,8-9H,4-7,10-13H2,1H3
InChIKeyICGVAUFHKWCMNF-UHFFFAOYSA-N
XLogP2.78
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 52.78
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 methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate (CID 22449627) is methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate is COC(=O)C1(n2c(=O)c3ccccc3n(CCCCBr)c2=O)CCCC1.
What is the InChIKey of methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate?
The InChIKey is ICGVAUFHKWCMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-26-17(24)19(10-4-5-11-19)22-16(23)14-8-2-3-9-15(14)21(18(22)25)13-7-6-12-20/h2-3,8-9H,4-7,10-13H2,1H3.
What are the key properties of methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate?
methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate has a molecular weight of 423.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 22449627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).