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

C26H27F3N4 — CID 121402868

IUPACN'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine
SMILESCc1cccc2c1NC(c1cc(-c3ccccc3)cc(C(F)(F)F)c1)=NC2N(C)CCCN
InChIInChI=1S/C26H27F3N4/c1-17-8-6-11-22-23(17)31-24(32-25(22)33(2)13-7-12-30)20-14-19(18-9-4-3-5-10-18)15-21(16-20)26(27,28)29/h3-6,8-11,14-16,25H,7,12-13,30H2,1-2H3,(H,31,32)
InChIKeyQPLHQSUHOXBCID-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.83
Rot. Bonds6

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

N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine (PubChem CID 121402868) has the molecular formula C26H27F3N4 and a molecular weight of 452.52 g/mol. Its IUPAC name is N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine
PubChem CID121402868
Molecular FormulaC26H27F3N4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC NameN'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine
SMILESCc1cccc2c1NC(c1cc(-c3ccccc3)cc(C(F)(F)F)c1)=NC2N(C)CCCN
InChIInChI=1S/C26H27F3N4/c1-17-8-6-11-22-23(17)31-24(32-25(22)33(2)13-7-12-30)20-14-19(18-9-4-3-5-10-18)15-21(16-20)26(27,28)29/h3-6,8-11,14-16,25H,7,12-13,30H2,1-2H3,(H,31,32)
InChIKeyQPLHQSUHOXBCID-UHFFFAOYSA-N
XLogP5.83
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 499902
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CID 91972388
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CID 53790536
CID 53790536
CID 15462185
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CID 12824717
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CID 11228253
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CID 6478450
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CID 12520996
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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine (CID 121402868) is N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine is Cc1cccc2c1NC(c1cc(-c3ccccc3)cc(C(F)(F)F)c1)=NC2N(C)CCCN.
What is the InChIKey of N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine?
The InChIKey is QPLHQSUHOXBCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4/c1-17-8-6-11-22-23(17)31-24(32-25(22)33(2)13-7-12-30)20-14-19(18-9-4-3-5-10-18)15-21(16-20)26(27,28)29/h3-6,8-11,14-16,25H,7,12-13,30H2,1-2H3,(H,31,32).
What are the key properties of N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine?
N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine has a molecular weight of 452.52 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121402868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).