6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one

C14H15BrN2O3 — CID 15510330

IUPAC6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one
SMILESCCCOc1nc2ccc(Br)cc2c(=O)n1CC1CO1
InChIInChI=1S/C14H15BrN2O3/c1-2-5-19-14-16-12-4-3-9(15)6-11(12)13(18)17(14)7-10-8-20-10/h3-4,6,10H,2,5,7-8H2,1H3
InChIKeyPRFWQNUADHXJEG-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.35
Rot. Bonds5

About 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one

6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one (PubChem CID 15510330) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one
PubChem CID15510330
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one
SMILESCCCOc1nc2ccc(Br)cc2c(=O)n1CC1CO1
InChIInChI=1S/C14H15BrN2O3/c1-2-5-19-14-16-12-4-3-9(15)6-11(12)13(18)17(14)7-10-8-20-10/h3-4,6,10H,2,5,7-8H2,1H3
InChIKeyPRFWQNUADHXJEG-UHFFFAOYSA-N
XLogP2.35
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(1-methylcyclopropyl)methoxy]-3-propylquinazolin-4-one
CID 18434025
6-chloro-3-(2-methylpropyl)-2-propoxyquinazolin-4-one
CID 18473306
2-amino-6-bromo-3-(2-methoxyethyl)quinazolin-4-one
CID 67981775
6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one
CID 54037001
6-bromo-2-butoxy-N-methyl-3-propylquinazolin-4-imine
CID 59042620
2-amino-6-bromo-3-(cyclopropylmethyl)quinazolin-4-one
CID 67981761
6-bromo-2-(1-bromobutyl)-3-ethylquinazolin-4-one
CID 156783706
6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one
CID 163907306
6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-(methoxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 162424459
6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid
CID 163446105

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one?
The IUPAC name of 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one (CID 15510330) is 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one?
The canonical SMILES for 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one is CCCOc1nc2ccc(Br)cc2c(=O)n1CC1CO1.
What is the InChIKey of 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one?
The InChIKey is PRFWQNUADHXJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-2-5-19-14-16-12-4-3-9(15)6-11(12)13(18)17(14)7-10-8-20-10/h3-4,6,10H,2,5,7-8H2,1H3.
What are the key properties of 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one?
6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one has a molecular weight of 339.19 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one is sourced from PubChem (CID 15510330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).