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

C20H20BrF3N4 — CID 121405615

IUPACN'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cc(C(F)(F)F)ccc2Br)nc2c(C)cccc12
InChIInChI=1S/C20H20BrF3N4/c1-12-5-3-6-14-17(12)27-19(28-18(14)26-10-4-9-25-2)15-11-13(20(22,23)24)7-8-16(15)21/h3,5-8,11,25H,4,9-10H2,1-2H3,(H,26,27,28)
InChIKeyNXNGCEIVLLPFLB-UHFFFAOYSA-N
MW453.31 g/mol
LogP5.41
Rot. Bonds6

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

N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine (PubChem CID 121405615) has the molecular formula C20H20BrF3N4 and a molecular weight of 453.31 g/mol. Its IUPAC name is N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine
PubChem CID121405615
Molecular FormulaC20H20BrF3N4
Molecular Weight453.31 g/mol
Exact Mass452.08
IUPAC NameN'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cc(C(F)(F)F)ccc2Br)nc2c(C)cccc12
InChIInChI=1S/C20H20BrF3N4/c1-12-5-3-6-14-17(12)27-19(28-18(14)26-10-4-9-25-2)15-11-13(20(22,23)24)7-8-16(15)21/h3,5-8,11,25H,4,9-10H2,1-2H3,(H,26,27,28)
InChIKeyNXNGCEIVLLPFLB-UHFFFAOYSA-N
XLogP5.41
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.31
LogP ≤ 55.41
H-Bond Donors ≤ 52
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 N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine (CID 121405615) is N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine is CNCCCNc1nc(-c2cc(C(F)(F)F)ccc2Br)nc2c(C)cccc12.
What is the InChIKey of N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
The InChIKey is NXNGCEIVLLPFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N4/c1-12-5-3-6-14-17(12)27-19(28-18(14)26-10-4-9-25-2)15-11-13(20(22,23)24)7-8-16(15)21/h3,5-8,11,25H,4,9-10H2,1-2H3,(H,26,27,28).
What are the key properties of N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine has a molecular weight of 453.31 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 121405615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).