2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine

C24H22BrFN4 — CID 3283807

IUPAC2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
SMILESCC(C)c1ccccc1Nc1nc(NCc2ccc(F)c(Br)c2)nc2ccccc12
InChIInChI=1S/C24H22BrFN4/c1-15(2)17-7-3-5-9-21(17)28-23-18-8-4-6-10-22(18)29-24(30-23)27-14-16-11-12-20(26)19(25)13-16/h3-13,15H,14H2,1-2H3,(H2,27,28,29,30)
InChIKeyHWHIDCXIXQNBHR-UHFFFAOYSA-N
MW465.37 g/mol
LogP7.01
Rot. Bonds6

About 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine

2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine (PubChem CID 3283807) has the molecular formula C24H22BrFN4 and a molecular weight of 465.37 g/mol. Its IUPAC name is 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
PubChem CID3283807
Molecular FormulaC24H22BrFN4
Molecular Weight465.37 g/mol
Exact Mass464.10
IUPAC Name2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
SMILESCC(C)c1ccccc1Nc1nc(NCc2ccc(F)c(Br)c2)nc2ccccc12
InChIInChI=1S/C24H22BrFN4/c1-15(2)17-7-3-5-9-21(17)28-23-18-8-4-6-10-22(18)29-24(30-23)27-14-16-11-12-20(26)19(25)13-16/h3-13,15H,14H2,1-2H3,(H2,27,28,29,30)
InChIKeyHWHIDCXIXQNBHR-UHFFFAOYSA-N
XLogP7.01
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine (CID 3283807) is 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine is CC(C)c1ccccc1Nc1nc(NCc2ccc(F)c(Br)c2)nc2ccccc12.
What is the InChIKey of 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The InChIKey is HWHIDCXIXQNBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN4/c1-15(2)17-7-3-5-9-21(17)28-23-18-8-4-6-10-22(18)29-24(30-23)27-14-16-11-12-20(26)19(25)13-16/h3-13,15H,14H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine has a molecular weight of 465.37 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromo-4-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 3283807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).