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

C27H27F3N4 — CID 121402496

IUPACN',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H27F3N4/c1-18-9-7-12-23-24(18)32-25(33-26(23)31-13-8-14-34(2)3)21-15-20(19-10-5-4-6-11-19)16-22(17-21)27(28,29)30/h4-7,9-12,15-17H,8,13-14H2,1-3H3,(H,31,32,33)
InChIKeyJLJQFRMJNHEWND-UHFFFAOYSA-N
MW464.54 g/mol
LogP6.65
Rot. Bonds7

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

N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121402496) has the molecular formula C27H27F3N4 and a molecular weight of 464.54 g/mol. Its IUPAC name is N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121402496
Molecular FormulaC27H27F3N4
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC NameN',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H27F3N4/c1-18-9-7-12-23-24(18)32-25(33-26(23)31-13-8-14-34(2)3)21-15-20(19-10-5-4-6-11-19)16-22(17-21)27(28,29)30/h4-7,9-12,15-17H,8,13-14H2,1-3H3,(H,31,32,33)
InChIKeyJLJQFRMJNHEWND-UHFFFAOYSA-N
XLogP6.65
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 56.65
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

Spautin-1
CID 51037431
N-Benzyl-2-phenyl-4-quinazolinamine
CID 780643
N2,N4-Dibenzylquinazoline-2,4-diamine
CID 676352
Revaprazan
CID 204104
(6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine
CID 5496989
Importazole
CID 2949965
N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine
CID 409805
Senexin A
CID 56927063
4-Phenyl-2-(piperazin-1-yl)quinazoline
CID 3763388
4,6,8-trimethyl-N-(4,4,6-trimethyl-1,4-dihydropyrimidin-2-yl)quinazolin-2-amine
CID 777317
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
N-(2-phenylethyl)quinazolin-4-amine
CID 198909

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine (CID 121402496) is N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine is Cc1cccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is JLJQFRMJNHEWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4/c1-18-9-7-12-23-24(18)32-25(33-26(23)31-13-8-14-34(2)3)21-15-20(19-10-5-4-6-11-19)16-22(17-21)27(28,29)30/h4-7,9-12,15-17H,8,13-14H2,1-3H3,(H,31,32,33).
What are the key properties of N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 464.54 g/mol, XLogP of 6.65, 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-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121402496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).