methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate

C16H9BrF3N3O2 — CID 86662705

IUPACmethyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Br)nc(C(F)(F)c3ccc(F)cn3)nc12
InChIInChI=1S/C16H9BrF3N3O2/c1-25-14(24)10-4-2-3-9-12(10)22-15(23-13(9)17)16(19,20)11-6-5-8(18)7-21-11/h2-7H,1H3
InChIKeyVXOYNDULFDJSRM-UHFFFAOYSA-N
MW412.17 g/mol
LogP3.85
Rot. Bonds3

About methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate

methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate (PubChem CID 86662705) has the molecular formula C16H9BrF3N3O2 and a molecular weight of 412.17 g/mol. Its IUPAC name is methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate
PubChem CID86662705
Molecular FormulaC16H9BrF3N3O2
Molecular Weight412.17 g/mol
Exact Mass410.98
IUPAC Namemethyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Br)nc(C(F)(F)c3ccc(F)cn3)nc12
InChIInChI=1S/C16H9BrF3N3O2/c1-25-14(24)10-4-2-3-9-12(10)22-15(23-13(9)17)16(19,20)11-6-5-8(18)7-21-11/h2-7H,1H3
InChIKeyVXOYNDULFDJSRM-UHFFFAOYSA-N
XLogP3.85
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.17
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate
CID 10892971
methyl 8-bromo-4-(methylamino)quinoline-3-carboxylate
CID 102614849
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
8-cyclopropyl-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 56848870
methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate
CID 102614445
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 4-chlorothieno[3,4-c]quinoline-6-carboxylate
CID 58189539
methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
CID 117246678
methyl 4,8-dichloroquinoline-3-carboxylate
CID 112703942
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 2-(trifluoromethyl)benzoate
CID 2775578

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate?
The IUPAC name of methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate (CID 86662705) is methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate?
The canonical SMILES for methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate is COC(=O)c1cccc2c(Br)nc(C(F)(F)c3ccc(F)cn3)nc12.
What is the InChIKey of methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate?
The InChIKey is VXOYNDULFDJSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N3O2/c1-25-14(24)10-4-2-3-9-12(10)22-15(23-13(9)17)16(19,20)11-6-5-8(18)7-21-11/h2-7H,1H3.
What are the key properties of methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate?
methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate has a molecular weight of 412.17 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate is sourced from PubChem (CID 86662705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).