(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate

C20H17BrN2O6 — CID 55994336

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)OCc3cc4c(cc3Br)OCCO4)ccc2c1=O
InChIInChI=1S/C20H17BrN2O6/c1-2-23-18(24)13-4-3-11(7-15(13)22-20(23)26)19(25)29-10-12-8-16-17(9-14(12)21)28-6-5-27-16/h3-4,7-9H,2,5-6,10H2,1H3,(H,22,26)
InChIKeyZJBNSCZJMCGBIW-UHFFFAOYSA-N
MW461.27 g/mol
LogP2.60
Rot. Bonds4

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 55994336) has the molecular formula C20H17BrN2O6 and a molecular weight of 461.27 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID55994336
Molecular FormulaC20H17BrN2O6
Molecular Weight461.27 g/mol
Exact Mass460.03
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)OCc3cc4c(cc3Br)OCCO4)ccc2c1=O
InChIInChI=1S/C20H17BrN2O6/c1-2-23-18(24)13-4-3-11(7-15(13)22-20(23)26)19(25)29-10-12-8-16-17(9-14(12)21)28-6-5-27-16/h3-4,7-9H,2,5-6,10H2,1H3,(H,22,26)
InChIKeyZJBNSCZJMCGBIW-UHFFFAOYSA-N
XLogP2.60
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione
CID 115587404
7-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 55813211
(4-benzylmorpholin-2-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 56586482
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate
CID 53243737
3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
CID 55810946
3-ethyl-N-methyl-N-(3-methylbutyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 87016169
1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate
CID 154049255
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 55994336) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate is CCn1c(=O)[nH]c2cc(C(=O)OCc3cc4c(cc3Br)OCCO4)ccc2c1=O.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is ZJBNSCZJMCGBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O6/c1-2-23-18(24)13-4-3-11(7-15(13)22-20(23)26)19(25)29-10-12-8-16-17(9-14(12)21)28-6-5-27-16/h3-4,7-9H,2,5-6,10H2,1H3,(H,22,26).
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 461.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 55994336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).