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

C26H32BrF3N4 — CID 145099327

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane
SMILESCC.Cc1cccc2c(NCCCN3CCCCC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C24H26BrF3N4.C2H6/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;1-2/h5,7-8,13-15H,2-4,6,9-12H2,1H3,(H,29,30,31);1-2H3
InChIKeyCLRULTUCEDDOKR-UHFFFAOYSA-N
MW537.47 g/mol
LogP7.70
Rot. Bonds6

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

2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane (PubChem CID 145099327) has the molecular formula C26H32BrF3N4 and a molecular weight of 537.47 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane
PubChem CID145099327
Molecular FormulaC26H32BrF3N4
Molecular Weight537.47 g/mol
Exact Mass536.18
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane
SMILESCC.Cc1cccc2c(NCCCN3CCCCC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C24H26BrF3N4.C2H6/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;1-2/h5,7-8,13-15H,2-4,6,9-12H2,1H3,(H,29,30,31);1-2H3
InChIKeyCLRULTUCEDDOKR-UHFFFAOYSA-N
XLogP7.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 57.70
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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Related Compounds

N-(1-phenylethyl)-2-(piperidin-1-yl)quinazolin-4-amine
CID 2956995
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methylquinazolin-4-amine
CID 155818534
N6-[(3-bromophenyl)methyl]quinazoline-2,4,6-triamine
CID 44384038
4-N-(3-bromophenyl)-6-N-(3-piperidin-1-ylpropyl)quinazoline-4,6-diamine
CID 72190112
N~4~-benzyl-N~2~-(4-bromophenyl)quinazoline-2,4-diamine
CID 1943389
8-Bromo-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841609
4-(4-Methylpiperazin-1-yl)-8-phenylquinazolin-2-amine
CID 49841720
4-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-methylquinazoline
CID 71542984
1-N-(6-bromoquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 121254788
N''-{6-bromo-2-[(E)-2-(3,4-difluorophenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453090
2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine
CID 138683080
2-N-benzyl-7-bromo-4-N-methylquinazoline-2,4-diamine
CID 141684118

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;ethane?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane (CID 145099327) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane is CC.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;ethane?
The InChIKey is CLRULTUCEDDOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3N4.C2H6/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;1-2/h5,7-8,13-15H,2-4,6,9-12H2,1H3,(H,29,30,31);1-2H3.
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane?
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine;ethane has a molecular weight of 537.47 g/mol, XLogP of 7.70, 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;ethane is sourced from PubChem (CID 145099327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).