3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile

C19H13BrClF3N4O3 — CID 155463932

IUPAC3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
SMILESCOc1nc(OCCn2c(C)nc3cc(C(F)(F)F)cc(C#N)c3c2=O)c(Br)cc1Cl
InChIInChI=1S/C19H13BrClF3N4O3/c1-9-26-14-6-11(19(22,23)24)5-10(8-25)15(14)18(29)28(9)3-4-31-16-12(20)7-13(21)17(27-16)30-2/h5-7H,3-4H2,1-2H3
InChIKeyYLFDQOHDZYNQCN-UHFFFAOYSA-N
MW517.69 g/mol
LogP4.49
Rot. Bonds5

About 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile

3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile (PubChem CID 155463932) has the molecular formula C19H13BrClF3N4O3 and a molecular weight of 517.69 g/mol. Its IUPAC name is 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
PubChem CID155463932
Molecular FormulaC19H13BrClF3N4O3
Molecular Weight517.69 g/mol
Exact Mass515.98
IUPAC Name3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile
SMILESCOc1nc(OCCn2c(C)nc3cc(C(F)(F)F)cc(C#N)c3c2=O)c(Br)cc1Cl
InChIInChI=1S/C19H13BrClF3N4O3/c1-9-26-14-6-11(19(22,23)24)5-10(8-25)15(14)18(29)28(9)3-4-31-16-12(20)7-13(21)17(27-16)30-2/h5-7H,3-4H2,1-2H3
InChIKeyYLFDQOHDZYNQCN-UHFFFAOYSA-N
XLogP4.49
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid
CID 164515444
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515707
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid
CID 164515565
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid
CID 164515566
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-3-carboxylic acid
CID 164515809
3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
CID 164998220
7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515677
methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate
CID 155571635
methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate
CID 155571539
3-[3-(2-bromo-4-chlorophenyl)prop-2-ynyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidine-5-carbonitrile;ethane
CID 155571545
7-[5-chloro-2-[2-[7-chloro-5-cyano-2-methyl-4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515771
7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid
CID 164515853

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The IUPAC name of 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile (CID 155463932) is 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile.
What is the SMILES notation for 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The canonical SMILES for 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile is COc1nc(OCCn2c(C)nc3cc(C(F)(F)F)cc(C#N)c3c2=O)c(Br)cc1Cl.
What is the InChIKey of 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
The InChIKey is YLFDQOHDZYNQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClF3N4O3/c1-9-26-14-6-11(19(22,23)24)5-10(8-25)15(14)18(29)28(9)3-4-31-16-12(20)7-13(21)17(27-16)30-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile?
3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile has a molecular weight of 517.69 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-bromo-5-chloro-6-methoxy-2-pyridinyl)oxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile is sourced from PubChem (CID 155463932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).