6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

C14H17BrN2O2 — CID 82009396

IUPAC6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Br)C3CCOC3)ccc2NC1=O
InChIInChI=1S/C14H17BrN2O2/c1-17-7-11-6-9(2-3-12(11)16-14(17)18)13(15)10-4-5-19-8-10/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyPHUPXLSYJOCMRT-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.14
Rot. Bonds2

About 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 82009396) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID82009396
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Br)C3CCOC3)ccc2NC1=O
InChIInChI=1S/C14H17BrN2O2/c1-17-7-11-6-9(2-3-12(11)16-14(17)18)13(15)10-4-5-19-8-10/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyPHUPXLSYJOCMRT-UHFFFAOYSA-N
XLogP3.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[amino(oxan-4-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82009563
6-[chloro(cyclobutyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82009732
6-(1-hydroxyethyl)-3-methyl-1,4-dihydroquinazolin-2-one
CID 82009258
6-(1-bromo-3-cyclopentylpropyl)-3-methyl-1,4-dihydroquinazolin-2-one
CID 82010047
5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501162
6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82010221
6-[amino-(3-methyloxolan-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82008971
6-[bromo-(3-fluorophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82009227
3-methyl-6-[1-(methylamino)ethyl]-1,4-dihydroquinazolin-2-one
CID 82009574
6-[chloro-(5-chlorofuran-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 106689209
6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one
CID 82009735
3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one
CID 82009472

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (CID 82009396) is 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(Br)C3CCOC3)ccc2NC1=O.
What is the InChIKey of 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is PHUPXLSYJOCMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-17-7-11-6-9(2-3-12(11)16-14(17)18)13(15)10-4-5-19-8-10/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,16,18).
What are the key properties of 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 325.21 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(oxolan-3-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82009396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).