4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine

C25H23BrN4O2 — CID 69017284

IUPAC4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(-c3ccc(OC4CCCCO4)cc3)ccc2n1
InChIInChI=1S/C25H23BrN4O2/c26-18-4-3-5-19(15-18)28-24-21-14-17(9-12-22(21)29-25(27)30-24)16-7-10-20(11-8-16)32-23-6-1-2-13-31-23/h3-5,7-12,14-15,23H,1-2,6,13H2,(H3,27,28,29,30)
InChIKeyPPODKBYRBCCCKX-UHFFFAOYSA-N
MW491.39 g/mol
LogP6.29
Rot. Bonds5

About 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine

4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine (PubChem CID 69017284) has the molecular formula C25H23BrN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
PubChem CID69017284
Molecular FormulaC25H23BrN4O2
Molecular Weight491.39 g/mol
Exact Mass490.10
IUPAC Name4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(-c3ccc(OC4CCCCO4)cc3)ccc2n1
InChIInChI=1S/C25H23BrN4O2/c26-18-4-3-5-19(15-18)28-24-21-14-17(9-12-22(21)29-25(27)30-24)16-7-10-20(11-8-16)32-23-6-1-2-13-31-23/h3-5,7-12,14-15,23H,1-2,6,13H2,(H3,27,28,29,30)
InChIKeyPPODKBYRBCCCKX-UHFFFAOYSA-N
XLogP6.29
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-cyclohexyl-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
CID 69014715
[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 69015649
4-N-(3-bromophenyl)-6-(6-fluoro-3-pyridinyl)quinazoline-2,4-diamine
CID 69014089
4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine
CID 69013542
6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine
CID 69013442
N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide
CID 87658081
3-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-N,N-diethylbenzamide
CID 69017846
4-N-(3-bromophenyl)-6-[2-(dimethylamino)phenyl]quinazoline-2,4-diamine
CID 69015346
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 69014084
tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate
CID 69013932
2-(3-bromophenoxy)oxane
CID 5067264

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine (CID 69017284) is 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine is Nc1nc(Nc2cccc(Br)c2)c2cc(-c3ccc(OC4CCCCO4)cc3)ccc2n1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine?
The InChIKey is PPODKBYRBCCCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O2/c26-18-4-3-5-19(15-18)28-24-21-14-17(9-12-22(21)29-25(27)30-24)16-7-10-20(11-8-16)32-23-6-1-2-13-31-23/h3-5,7-12,14-15,23H,1-2,6,13H2,(H3,27,28,29,30).
What are the key properties of 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine?
4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine has a molecular weight of 491.39 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine is sourced from PubChem (CID 69017284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).