N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine

C27H24F2N4O2 — CID 123451029

IUPACN-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
SMILESCOc1cccc(-c2ccc3c(c2)C(Nc2cccc(OC(F)F)c2)=NC(C2=CCCN=C2)N3)c1
InChIInChI=1S/C27H24F2N4O2/c1-34-21-8-2-5-17(13-21)18-10-11-24-23(14-18)26(33-25(32-24)19-6-4-12-30-16-19)31-20-7-3-9-22(15-20)35-27(28)29/h2-3,5-11,13-16,25,27,32H,4,12H2,1H3,(H,31,33)
InChIKeyZMHNVNPEGAVABL-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.97
Rot. Bonds6

About N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine

N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine (PubChem CID 123451029) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
PubChem CID123451029
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC NameN-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
SMILESCOc1cccc(-c2ccc3c(c2)C(Nc2cccc(OC(F)F)c2)=NC(C2=CCCN=C2)N3)c1
InChIInChI=1S/C27H24F2N4O2/c1-34-21-8-2-5-17(13-21)18-10-11-24-23(14-18)26(33-25(32-24)19-6-4-12-30-16-19)31-20-7-3-9-22(15-20)35-27(28)29/h2-3,5-11,13-16,25,27,32H,4,12H2,1H3,(H,31,33)
InChIKeyZMHNVNPEGAVABL-UHFFFAOYSA-N
XLogP5.97
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-4-[(2-methyl-2-phenylpropyl)amino]-1H-quinazolin-2-one
CID 16102139
4-(isobutylamino)-5-methoxy-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 149743070
6-methyl-4-(methylamino)-1-(o-tolyl)-7-(trifluoromethoxy)quinazolin-2(1H)-one
CID 150029230
4-((cyclopropylmethyl)amino)-6-methyl-1-(o-tolyl)-7-(trifluoromethoxy)-quinazolin-2(1H)-one
CID 153608268
4-(Cyclopropylmethylamino)-6-methyl-1-phenyl-7-(trifluoromethoxy)quinazolin-2-one
CID 153608775
1'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,3'-cyclohexene]-4-amine;2,2,2-trifluoroacetic acid
CID 16730133
2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 16731088
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 16731159
2-[2-[3-(3-Methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 16731167
N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide
CID 22388676
N-(2,5-difluorophenyl)-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 123229571
2-(2,3-dihydropyridin-5-yl)-N-(4-fluorophenyl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 123413467

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine (CID 123451029) is N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine is COc1cccc(-c2ccc3c(c2)C(Nc2cccc(OC(F)F)c2)=NC(C2=CCCN=C2)N3)c1.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine?
The InChIKey is ZMHNVNPEGAVABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c1-34-21-8-2-5-17(13-21)18-10-11-24-23(14-18)26(33-25(32-24)19-6-4-12-30-16-19)31-20-7-3-9-22(15-20)35-27(28)29/h2-3,5-11,13-16,25,27,32H,4,12H2,1H3,(H,31,33).
What are the key properties of N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine?
N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine has a molecular weight of 474.51 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 123451029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).