N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane

C29H34F5N3 — CID 142127632

IUPACN-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane
SMILESC=C(NC1=NC(c2ccccc2C(F)(F)F)NC2=C1CCCC2)c1cc(F)cc(F)c1C.CCCCC
InChIInChI=1S/C24H22F5N3.C5H12/c1-13-18(11-15(25)12-20(13)26)14(2)30-23-17-8-4-6-10-21(17)31-22(32-23)16-7-3-5-9-19(16)24(27,28)29;1-3-5-4-2/h3,5,7,9,11-12,22,31H,2,4,6,8,10H2,1H3,(H,30,32);3-5H2,1-2H3
InChIKeyQLTUVXZNRHPPMA-UHFFFAOYSA-N
MW519.60 g/mol
LogP8.58
Rot. Bonds5

About N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane

N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane (PubChem CID 142127632) has the molecular formula C29H34F5N3 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane.

Molecular Properties

Compound NameN-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane
PubChem CID142127632
Molecular FormulaC29H34F5N3
Molecular Weight519.60 g/mol
Exact Mass519.27
IUPAC NameN-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane
SMILESC=C(NC1=NC(c2ccccc2C(F)(F)F)NC2=C1CCCC2)c1cc(F)cc(F)c1C.CCCCC
InChIInChI=1S/C24H22F5N3.C5H12/c1-13-18(11-15(25)12-20(13)26)14(2)30-23-17-8-4-6-10-21(17)31-22(32-23)16-7-3-5-9-19(16)24(27,28)29;1-3-5-4-2/h3,5,7,9,11-12,22,31H,2,4,6,8,10H2,1H3,(H,30,32);3-5H2,1-2H3
InChIKeyQLTUVXZNRHPPMA-UHFFFAOYSA-N
XLogP8.58
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane
CID 142126193
6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane
CID 142125677
N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine
CID 142126476
N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine
CID 142127831
6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane
CID 142127883
N-[1-(2-butylphenyl)ethenyl]-6-piperazin-2-yl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-amine
CID 142126660
N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine
CID 142125816
2-(2-chlorophenyl)-N-[1-(2-methylphenyl)ethenyl]-1,2-dihydropyrido[2,3-d]pyrimidin-4-amine;pentane
CID 142125672
2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide
CID 142127373
N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine
CID 142126833
N-[1-[3-fluoro-2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 142126995
ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide
CID 142127797

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane?
The IUPAC name of N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane (CID 142127632) is N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane.
What is the SMILES notation for N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane?
The canonical SMILES for N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane is C=C(NC1=NC(c2ccccc2C(F)(F)F)NC2=C1CCCC2)c1cc(F)cc(F)c1C.CCCCC.
What is the InChIKey of N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane?
The InChIKey is QLTUVXZNRHPPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N3.C5H12/c1-13-18(11-15(25)12-20(13)26)14(2)30-23-17-8-4-6-10-21(17)31-22(32-23)16-7-3-5-9-19(16)24(27,28)29;1-3-5-4-2/h3,5,7,9,11-12,22,31H,2,4,6,8,10H2,1H3,(H,30,32);3-5H2,1-2H3.
What are the key properties of N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane?
N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane has a molecular weight of 519.60 g/mol, XLogP of 8.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane is sourced from PubChem (CID 142127632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).