N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine

C22H26BrFN4 — CID 121404452

IUPACN'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCc1cccc2c(N(C)CCCN(C)C)nc(-c3cc(Br)cc(CF)c3)nc12
InChIInChI=1S/C22H26BrFN4/c1-15-7-5-8-19-20(15)25-21(17-11-16(14-24)12-18(23)13-17)26-22(19)28(4)10-6-9-27(2)3/h5,7-8,11-13H,6,9-10,14H2,1-4H3
InChIKeyBJPCYOHRQWGDTQ-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.23
Rot. Bonds7

About N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 121404452) has the molecular formula C22H26BrFN4 and a molecular weight of 445.38 g/mol. Its IUPAC name is N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID121404452
Molecular FormulaC22H26BrFN4
Molecular Weight445.38 g/mol
Exact Mass444.13
IUPAC NameN'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCc1cccc2c(N(C)CCCN(C)C)nc(-c3cc(Br)cc(CF)c3)nc12
InChIInChI=1S/C22H26BrFN4/c1-15-7-5-8-19-20(15)25-21(17-11-16(14-24)12-18(23)13-17)26-22(19)28(4)10-6-9-27(2)3/h5,7-8,11-13H,6,9-10,14H2,1-4H3
InChIKeyBJPCYOHRQWGDTQ-UHFFFAOYSA-N
XLogP5.23
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine (CID 121404452) is N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine is Cc1cccc2c(N(C)CCCN(C)C)nc(-c3cc(Br)cc(CF)c3)nc12.
What is the InChIKey of N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is BJPCYOHRQWGDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN4/c1-15-7-5-8-19-20(15)25-21(17-11-16(14-24)12-18(23)13-17)26-22(19)28(4)10-6-9-27(2)3/h5,7-8,11-13H,6,9-10,14H2,1-4H3.
What are the key properties of N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 445.38 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-bromo-5-(fluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 121404452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).