2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine

C24H26BrF3N4 — CID 121402503

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine
SMILESCc1cccc2c(NCCCN3CCCCC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C24H26BrF3N4/c1-16-7-5-8-20-21(16)30-22(17-13-18(24(26,27)28)15-19(25)14-17)31-23(20)29-9-6-12-32-10-3-2-4-11-32/h5,7-8,13-15H,2-4,6,9-12H2,1H3,(H,29,30,31)
InChIKeyFPWFTLYTKPHKTD-UHFFFAOYSA-N
MW507.40 g/mol
LogP6.67
Rot. Bonds6

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine

2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine (PubChem CID 121402503) has the molecular formula C24H26BrF3N4 and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine
PubChem CID121402503
Molecular FormulaC24H26BrF3N4
Molecular Weight507.40 g/mol
Exact Mass506.13
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine
SMILESCc1cccc2c(NCCCN3CCCCC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C24H26BrF3N4/c1-16-7-5-8-20-21(16)30-22(17-13-18(24(26,27)28)15-19(25)14-17)31-23(20)29-9-6-12-32-10-3-2-4-11-32/h5,7-8,13-15H,2-4,6,9-12H2,1H3,(H,29,30,31)
InChIKeyFPWFTLYTKPHKTD-UHFFFAOYSA-N
XLogP6.67
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine (CID 121402503) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine is Cc1cccc2c(NCCCN3CCCCC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine?
The InChIKey is FPWFTLYTKPHKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3N4/c1-16-7-5-8-20-21(16)30-22(17-13-18(24(26,27)28)15-19(25)14-17)31-23(20)29-9-6-12-32-10-3-2-4-11-32/h5,7-8,13-15H,2-4,6,9-12H2,1H3,(H,29,30,31).
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine?
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine has a molecular weight of 507.40 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine is sourced from PubChem (CID 121402503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).