7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione

C15H6BrClF3N3O2 — CID 178179685

IUPAC7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione
SMILESO=C1C(Nc2cc(C(F)(F)F)ccc2Cl)=C(Br)C(=O)c2ncncc21
InChIInChI=1S/C15H6BrClF3N3O2/c16-10-12(13(24)7-4-21-5-22-11(7)14(10)25)23-9-3-6(15(18,19)20)1-2-8(9)17/h1-5,23H
InChIKeyAXAPTLWCNIDMJA-UHFFFAOYSA-N
MW432.58 g/mol
LogP4.25
Rot. Bonds2

About 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione

7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione (PubChem CID 178179685) has the molecular formula C15H6BrClF3N3O2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione.

Molecular Properties

Compound Name7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione
PubChem CID178179685
Molecular FormulaC15H6BrClF3N3O2
Molecular Weight432.58 g/mol
Exact Mass430.93
IUPAC Name7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione
SMILESO=C1C(Nc2cc(C(F)(F)F)ccc2Cl)=C(Br)C(=O)c2ncncc21
InChIInChI=1S/C15H6BrClF3N3O2/c16-10-12(13(24)7-4-21-5-22-11(7)14(10)25)23-9-3-6(15(18,19)20)1-2-8(9)17/h1-5,23H
InChIKeyAXAPTLWCNIDMJA-UHFFFAOYSA-N
XLogP4.25
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione
CID 178179575
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860825
6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541226
3-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpyridin-2-amine
CID 106876475
pyrimido[4,5-g]quinazoline-5,10-dione
CID 151510286
3-[2-chloro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062553
2-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 2735891
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541112
4-bromo-2-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 65342953
2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741543
N-[5-[2-chloro-5-(trifluoromethyl)anilino]-2-pyridinyl]acetamide
CID 113035470
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80738081

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione?
The IUPAC name of 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione (CID 178179685) is 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione.
What is the SMILES notation for 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione?
The canonical SMILES for 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione is O=C1C(Nc2cc(C(F)(F)F)ccc2Cl)=C(Br)C(=O)c2ncncc21.
What is the InChIKey of 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione?
The InChIKey is AXAPTLWCNIDMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrClF3N3O2/c16-10-12(13(24)7-4-21-5-22-11(7)14(10)25)23-9-3-6(15(18,19)20)1-2-8(9)17/h1-5,23H.
What are the key properties of 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione?
7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione has a molecular weight of 432.58 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione is sourced from PubChem (CID 178179685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).