2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one

C17H15BrFN3O4 — CID 137161684

IUPAC2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ncc(OCCBr)cc3F)nc2c1
InChIInChI=1S/C17H15BrFN3O4/c1-24-9-6-12-14(13(7-9)25-2)17(23)22-16(21-12)15-11(19)5-10(8-20-15)26-4-3-18/h5-8H,3-4H2,1-2H3,(H,21,22,23)
InChIKeyNUJILLGTWHDPPX-UHFFFAOYSA-N
MW424.23 g/mol
LogP2.92
Rot. Bonds6

About 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one

2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 137161684) has the molecular formula C17H15BrFN3O4 and a molecular weight of 424.23 g/mol. Its IUPAC name is 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID137161684
Molecular FormulaC17H15BrFN3O4
Molecular Weight424.23 g/mol
Exact Mass423.02
IUPAC Name2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ncc(OCCBr)cc3F)nc2c1
InChIInChI=1S/C17H15BrFN3O4/c1-24-9-6-12-14(13(7-9)25-2)17(23)22-16(21-12)15-11(19)5-10(8-20-15)26-4-3-18/h5-8H,3-4H2,1-2H3,(H,21,22,23)
InChIKeyNUJILLGTWHDPPX-UHFFFAOYSA-N
XLogP2.92
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 137161684) is 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one is COc1cc(OC)c2c(=O)[nH]c(-c3ncc(OCCBr)cc3F)nc2c1.
What is the InChIKey of 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is NUJILLGTWHDPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O4/c1-24-9-6-12-14(13(7-9)25-2)17(23)22-16(21-12)15-11(19)5-10(8-20-15)26-4-3-18/h5-8H,3-4H2,1-2H3,(H,21,22,23).
What are the key properties of 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one?
2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 424.23 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromoethoxy)-3-fluoro-2-pyridinyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 137161684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).