3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione

C11H12BrN3O2 — CID 117263362

IUPAC3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione
SMILESNCCCn1c(=O)[nH]c2c(Br)cccc2c1=O
InChIInChI=1S/C11H12BrN3O2/c12-8-4-1-3-7-9(8)14-11(17)15(10(7)16)6-2-5-13/h1,3-4H,2,5-6,13H2,(H,14,17)
InChIKeyWERKKMNOAKFREV-UHFFFAOYSA-N
MW298.14 g/mol
LogP0.80
Rot. Bonds3

About 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione

3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione (PubChem CID 117263362) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione
PubChem CID117263362
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione
SMILESNCCCn1c(=O)[nH]c2c(Br)cccc2c1=O
InChIInChI=1S/C11H12BrN3O2/c12-8-4-1-3-7-9(8)14-11(17)15(10(7)16)6-2-5-13/h1,3-4H,2,5-6,13H2,(H,14,17)
InChIKeyWERKKMNOAKFREV-UHFFFAOYSA-N
XLogP0.80
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-aminopropyl)-8-chloro-1H-quinazoline-2,4-dione
CID 117263361
3-(3-aminopropyl)-8-methoxy-1H-quinazoline-2,4-dione
CID 117263372
3-(2-aminoethyl)-8-fluoro-1H-quinazoline-2,4-dione
CID 117263314
8-bromo-3-phenyl-1H-quinazoline-2,4-dione
CID 117261927
8-bromo-3-(furan-2-yl)-1H-quinazoline-2,4-dione
CID 117261841
8-methoxy-3-propyl-1H-quinazoline-2,4-dione
CID 117261902
7-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one
CID 102136451
3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
3-(3-aminopropyl)-1,8-dimethylquinazoline-2,4-dione
CID 117263358
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(2-aminopropyl)-8-methoxy-1H-quinazoline-2,4-dione
CID 117263341
3-(3-aminopropyl)-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 95945086

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione (CID 117263362) is 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione is NCCCn1c(=O)[nH]c2c(Br)cccc2c1=O.
What is the InChIKey of 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione?
The InChIKey is WERKKMNOAKFREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c12-8-4-1-3-7-9(8)14-11(17)15(10(7)16)6-2-5-13/h1,3-4H,2,5-6,13H2,(H,14,17).
What are the key properties of 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione?
3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione has a molecular weight of 298.14 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117263362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).