[4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate

C24H25BrFN3O4 — CID 122485643

IUPAC[4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc2ncnc(Nc3cccc(Br)c3F)c2cc1OC(=O)C(C)(C)C
InChIInChI=1S/C24H25BrFN3O4/c1-23(2,3)21(30)32-17-10-13-16(11-18(17)33-22(31)24(4,5)6)27-12-28-20(13)29-15-9-7-8-14(25)19(15)26/h7-12H,1-6H3,(H,27,28,29)
InChIKeyBFLVHKQZRWNVQW-UHFFFAOYSA-N
MW518.38 g/mol
LogP6.18
Rot. Bonds4

About [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate

[4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate (PubChem CID 122485643) has the molecular formula C24H25BrFN3O4 and a molecular weight of 518.38 g/mol. Its IUPAC name is [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
PubChem CID122485643
Molecular FormulaC24H25BrFN3O4
Molecular Weight518.38 g/mol
Exact Mass517.10
IUPAC Name[4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc2ncnc(Nc3cccc(Br)c3F)c2cc1OC(=O)C(C)(C)C
InChIInChI=1S/C24H25BrFN3O4/c1-23(2,3)21(30)32-17-10-13-16(11-18(17)33-22(31)24(4,5)6)27-12-28-20(13)29-15-9-7-8-14(25)19(15)26/h7-12H,1-6H3,(H,27,28,29)
InChIKeyBFLVHKQZRWNVQW-UHFFFAOYSA-N
XLogP6.18
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
CID 158865047
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
[4-(3-bromo-2-fluoroanilino)-7-fluoroquinazolin-6-yl]-hydroxyazanium
CID 145347228
(7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 138513793
[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate
CID 122446156
4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-ol
CID 138513881
2-bromo-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol;hydrochloride
CID 118112015
6-bromo-N-(3-chloro-2-fluorophenyl)-7-(difluoromethoxy)quinazolin-4-amine
CID 146246322
[4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate
CID 138542984
1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione
CID 170967416
2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 162532883
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate (CID 122485643) is [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc2ncnc(Nc3cccc(Br)c3F)c2cc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate?
The InChIKey is BFLVHKQZRWNVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN3O4/c1-23(2,3)21(30)32-17-10-13-16(11-18(17)33-22(31)24(4,5)6)27-12-28-20(13)29-15-9-7-8-14(25)19(15)26/h7-12H,1-6H3,(H,27,28,29).
What are the key properties of [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate?
[4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate has a molecular weight of 518.38 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 122485643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).