N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine

C27H27F2N3O — CID 142125625

IUPACN-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2OC)Nc2ccccc21)c1cc(F)cc(F)c1CCCC
InChIInChI=1S/C27H27F2N3O/c1-4-5-10-19-22(15-18(28)16-23(19)29)17(2)30-26-20-11-6-8-13-24(20)31-27(32-26)21-12-7-9-14-25(21)33-3/h6-9,11-16,27,31H,2,4-5,10H2,1,3H3,(H,30,32)
InChIKeyVTIZYOJWCMFWAY-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.45
Rot. Bonds7

About N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine

N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine (PubChem CID 142125625) has the molecular formula C27H27F2N3O and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
PubChem CID142125625
Molecular FormulaC27H27F2N3O
Molecular Weight447.53 g/mol
Exact Mass447.21
IUPAC NameN-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2OC)Nc2ccccc21)c1cc(F)cc(F)c1CCCC
InChIInChI=1S/C27H27F2N3O/c1-4-5-10-19-22(15-18(28)16-23(19)29)17(2)30-26-20-11-6-8-13-24(20)31-27(32-26)21-12-7-9-14-25(21)33-3/h6-9,11-16,27,31H,2,4-5,10H2,1,3H3,(H,30,32)
InChIKeyVTIZYOJWCMFWAY-UHFFFAOYSA-N
XLogP6.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine?
The IUPAC name of N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine (CID 142125625) is N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine is C=C(NC1=NC(c2ccccc2OC)Nc2ccccc21)c1cc(F)cc(F)c1CCCC.
What is the InChIKey of N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine?
The InChIKey is VTIZYOJWCMFWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O/c1-4-5-10-19-22(15-18(28)16-23(19)29)17(2)30-26-20-11-6-8-13-24(20)31-27(32-26)21-12-7-9-14-25(21)33-3/h6-9,11-16,27,31H,2,4-5,10H2,1,3H3,(H,30,32).
What are the key properties of N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine?
N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine has a molecular weight of 447.53 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-butyl-3,5-difluorophenyl)ethenyl]-2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 142125625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).