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

C49H49F9N8 — CID 145099330

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',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.Cc1cccc2c(NCCCN(C)C)nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H27F3N4.C22H22F6N4/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;1-13-6-4-7-17-18(13)30-19(31-20(17)29-8-5-9-32(2)3)14-10-15(21(23,24)25)12-16(11-14)22(26,27)28/h4-7,9-12,15-17H,8,13-14H2,1-3H3,(H,31,32,33);4,6-7,10-12H,5,8-9H2,1-3H3,(H,29,30,31)
InChIKeyRCOMRFOQFIHZTH-UHFFFAOYSA-N
MW920.97 g/mol
LogP12.66
Rot. Bonds13

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

N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 145099330) has the molecular formula C49H49F9N8 and a molecular weight of 920.97 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID145099330
Molecular FormulaC49H49F9N8
Molecular Weight920.97 g/mol
Exact Mass920.39
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',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.Cc1cccc2c(NCCCN(C)C)nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H27F3N4.C22H22F6N4/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;1-13-6-4-7-17-18(13)30-19(31-20(17)29-8-5-9-32(2)3)14-10-15(21(23,24)25)12-16(11-14)22(26,27)28/h4-7,9-12,15-17H,8,13-14H2,1-3H3,(H,31,32,33);4,6-7,10-12H,5,8-9H2,1-3H3,(H,29,30,31)
InChIKeyRCOMRFOQFIHZTH-UHFFFAOYSA-N
XLogP12.66
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.97
LogP ≤ 512.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine with MolForge

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Related Compounds

6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
4-((Diphenylmethyl)amino)-2-phenylquinazoline
CID 9930153
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
(1-Phenyl-ethyl)-(2-phenyl-quinazolin-4-yl)-amine
CID 1564645
N-(1-phenylethyl)-2-(piperazin-1-yl)quinazolin-4-amine
CID 2950121
N-tert-butyl-6-phenyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5330922
N-[8-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]octyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 145993722
N~4~-benzyl-N~2~-(4-fluorophenyl)quinazoline-2,4-diamine
CID 797650
N~4~-benzyl-N~2~-(2-fluorophenyl)quinazoline-2,4-diamine
CID 886196
2-phenyl-N-(1-phenylethyl)quinazolin-4-amine
CID 5051334
4-N-(2-methylphenyl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine
CID 10066728

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine (CID 145099330) is N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;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-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;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.Cc1cccc2c(NCCCN(C)C)nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is RCOMRFOQFIHZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4.C22H22F6N4/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;1-13-6-4-7-17-18(13)30-19(31-20(17)29-8-5-9-32(2)3)14-10-15(21(23,24)25)12-16(11-14)22(26,27)28/h4-7,9-12,15-17H,8,13-14H2,1-3H3,(H,31,32,33);4,6-7,10-12H,5,8-9H2,1-3H3,(H,29,30,31).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-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 920.97 g/mol, XLogP of 12.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 145099330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).