N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine

C28H29F3N4 — CID 121402497

IUPACN',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCc1cc(-c2cccc(-c3nc(NCCCN(C)C)c4cccc(C)c4n3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N4/c1-18-14-22(17-23(15-18)28(29,30)31)20-9-6-10-21(16-20)26-33-25-19(2)8-5-11-24(25)27(34-26)32-12-7-13-35(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3,(H,32,33,34)
InChIKeyKVTWFKJQEGATIG-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.96
Rot. Bonds7

About N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121402497) has the molecular formula C28H29F3N4 and a molecular weight of 478.56 g/mol. Its IUPAC name is N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121402497
Molecular FormulaC28H29F3N4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC NameN',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCc1cc(-c2cccc(-c3nc(NCCCN(C)C)c4cccc(C)c4n3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N4/c1-18-14-22(17-23(15-18)28(29,30)31)20-9-6-10-21(16-20)26-33-25-19(2)8-5-11-24(25)27(34-26)32-12-7-13-35(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3,(H,32,33,34)
InChIKeyKVTWFKJQEGATIG-UHFFFAOYSA-N
XLogP6.96
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.96
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 N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine (CID 121402497) is N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine is Cc1cc(-c2cccc(-c3nc(NCCCN(C)C)c4cccc(C)c4n3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is KVTWFKJQEGATIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4/c1-18-14-22(17-23(15-18)28(29,30)31)20-9-6-10-21(16-20)26-33-25-19(2)8-5-11-24(25)27(34-26)32-12-7-13-35(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3,(H,32,33,34).
What are the key properties of N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 478.56 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[8-methyl-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121402497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).