4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine

C18H15BrFN5O2 — CID 140533249

IUPAC4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine
SMILESNc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1=NCCO1
InChIInChI=1S/C18H15BrFN5O2/c19-10-1-2-14(12(20)5-10)25-18-11-6-13(21)16(7-15(11)23-9-24-18)27-8-17-22-3-4-26-17/h1-2,5-7,9H,3-4,8,21H2,(H,23,24,25)
InChIKeyZNEBVTBMQIMDIN-UHFFFAOYSA-N
MW432.25 g/mol
LogP3.66
Rot. Bonds5

About 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine

4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine (PubChem CID 140533249) has the molecular formula C18H15BrFN5O2 and a molecular weight of 432.25 g/mol. Its IUPAC name is 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine
PubChem CID140533249
Molecular FormulaC18H15BrFN5O2
Molecular Weight432.25 g/mol
Exact Mass431.04
IUPAC Name4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine
SMILESNc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1=NCCO1
InChIInChI=1S/C18H15BrFN5O2/c19-10-1-2-14(12(20)5-10)25-18-11-6-13(21)16(7-15(11)23-9-24-18)27-8-17-22-3-4-26-17/h1-2,5-7,9H,3-4,8,21H2,(H,23,24,25)
InChIKeyZNEBVTBMQIMDIN-UHFFFAOYSA-N
XLogP3.66
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2-aminoethoxy)-4-N-(4-bromo-2-fluorophenyl)quinazoline-4,6-diamine
CID 69100345
4-N-(4-bromo-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 90746816
2-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine
CID 69101382
4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080
N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide
CID 69100568
[2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid
CID 69100810
N-(4-bromo-2-fluorophenyl)-6-methyl-7-phenylmethoxyquinazolin-4-amine
CID 141288058
4-(4-bromo-2-fluoroanilino)quinazolin-7-ol
CID 136619749
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573031

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine (CID 140533249) is 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine is Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1=NCCO1.
What is the InChIKey of 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine?
The InChIKey is ZNEBVTBMQIMDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O2/c19-10-1-2-14(12(20)5-10)25-18-11-6-13(21)16(7-15(11)23-9-24-18)27-8-17-22-3-4-26-17/h1-2,5-7,9H,3-4,8,21H2,(H,23,24,25).
What are the key properties of 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine?
4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine has a molecular weight of 432.25 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2-fluorophenyl)-7-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)quinazoline-4,6-diamine is sourced from PubChem (CID 140533249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).