N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine

C28H30F2N4 — CID 142126476

IUPACN-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2C(C)C)Nc2ccccc21)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C28H30F2N4/c1-5-14-31-26-23(15-19(29)16-24(26)30)18(4)32-28-22-12-8-9-13-25(22)33-27(34-28)21-11-7-6-10-20(21)17(2)3/h6-13,15-17,27,31,33H,4-5,14H2,1-3H3,(H,32,34)
InChIKeyOHJDQVOIINHBFQ-UHFFFAOYSA-N
MW460.57 g/mol
LogP7.04
Rot. Bonds7

About N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine

N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine (PubChem CID 142126476) has the molecular formula C28H30F2N4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine
PubChem CID142126476
Molecular FormulaC28H30F2N4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2C(C)C)Nc2ccccc21)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C28H30F2N4/c1-5-14-31-26-23(15-19(29)16-24(26)30)18(4)32-28-22-12-8-9-13-25(22)33-27(34-28)21-11-7-6-10-20(21)17(2)3/h6-13,15-17,27,31,33H,4-5,14H2,1-3H3,(H,32,34)
InChIKeyOHJDQVOIINHBFQ-UHFFFAOYSA-N
XLogP7.04
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine?
The IUPAC name of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine (CID 142126476) is N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine is C=C(NC1=NC(c2ccccc2C(C)C)Nc2ccccc21)c1cc(F)cc(F)c1NCCC.
What is the InChIKey of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine?
The InChIKey is OHJDQVOIINHBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4/c1-5-14-31-26-23(15-19(29)16-24(26)30)18(4)32-28-22-12-8-9-13-25(22)33-27(34-28)21-11-7-6-10-20(21)17(2)3/h6-13,15-17,27,31,33H,4-5,14H2,1-3H3,(H,32,34).
What are the key properties of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine?
N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine has a molecular weight of 460.57 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 142126476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).