7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline

C15H9BrF3N3S — CID 66609624

IUPAC7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline
SMILESCSc1nc(C(F)(F)c2ccc(F)cn2)nc2cc(Br)ccc12
InChIInChI=1S/C15H9BrF3N3S/c1-23-13-10-4-2-8(16)6-11(10)21-14(22-13)15(18,19)12-5-3-9(17)7-20-12/h2-7H,1H3
InChIKeyNBBNQXCBNHDKOG-UHFFFAOYSA-N
MW400.22 g/mol
LogP4.79
Rot. Bonds3

About 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline

7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline (PubChem CID 66609624) has the molecular formula C15H9BrF3N3S and a molecular weight of 400.22 g/mol. Its IUPAC name is 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline.

Molecular Properties

Compound Name7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline
PubChem CID66609624
Molecular FormulaC15H9BrF3N3S
Molecular Weight400.22 g/mol
Exact Mass398.97
IUPAC Name7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline
SMILESCSc1nc(C(F)(F)c2ccc(F)cn2)nc2cc(Br)ccc12
InChIInChI=1S/C15H9BrF3N3S/c1-23-13-10-4-2-8(16)6-11(10)21-14(22-13)15(18,19)12-5-3-9(17)7-20-12/h2-7H,1H3
InChIKeyNBBNQXCBNHDKOG-UHFFFAOYSA-N
XLogP4.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-fluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanol
CID 83125325
1-(5-bromo-2-fluorophenyl)-1-(5-fluoro-2-pyridinyl)propan-1-ol
CID 112585785
2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carbonitrile
CID 56848632
methyl 4-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]quinazoline-8-carboxylate
CID 86662705
7-bromo-2-(5-fluoro-2-pyridinyl)quinoline-4-carboxylic acid
CID 83118689
1-(4-bromo-2-fluorophenyl)-2-(5-fluoro-2-pyridinyl)propan-2-amine
CID 83125669
2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
CID 56928852
5-bromo-2-(1,1-difluoroethyl)pyridine
CID 118395151
6-bromo-3-(trifluoromethyl)isoquinoline
CID 154827809
1-(3-bromo-5-fluorophenyl)-2-(5-fluoro-2-pyridinyl)butan-2-ol
CID 115940685
4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline
CID 175421344
5-bromo-2-[[3-(2,4-difluorophenyl)oxiren-2-yl]-difluoromethyl]pyridine
CID 141469309

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline?
The IUPAC name of 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline (CID 66609624) is 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline.
What is the SMILES notation for 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline?
The canonical SMILES for 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline is CSc1nc(C(F)(F)c2ccc(F)cn2)nc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline?
The InChIKey is NBBNQXCBNHDKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3S/c1-23-13-10-4-2-8(16)6-11(10)21-14(22-13)15(18,19)12-5-3-9(17)7-20-12/h2-7H,1H3.
What are the key properties of 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline?
7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline has a molecular weight of 400.22 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-methylsulfanylquinazoline is sourced from PubChem (CID 66609624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).