2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one

C17H13F4N3O — CID 90237050

IUPAC2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one
SMILESNCCCc1nc2ccc(F)c(F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H13F4N3O/c18-9-6-10(19)8-11(7-9)24-14(2-1-5-22)23-13-4-3-12(20)16(21)15(13)17(24)25/h3-4,6-8H,1-2,5,22H2
InChIKeyFROSTNLSFYKIKT-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.83
Rot. Bonds4

About 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one

2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one (PubChem CID 90237050) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one
PubChem CID90237050
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one
SMILESNCCCc1nc2ccc(F)c(F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H13F4N3O/c18-9-6-10(19)8-11(7-9)24-14(2-1-5-22)23-13-4-3-12(20)16(21)15(13)17(24)25/h3-4,6-8H,1-2,5,22H2
InChIKeyFROSTNLSFYKIKT-UHFFFAOYSA-N
XLogP2.83
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-difluorophenyl)-2-ethyl-5,6-difluoroquinazolin-4-one
CID 135244703
2-(3-aminopropyl)-5-fluoro-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 90236609
2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90237391
2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237660
2-(chloromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 61064933
3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile
CID 90236958
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]methyl N-tert-butylcarbamate
CID 140810079
3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid
CID 90236714
tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90238280
2-(chloromethyl)-6,7-difluoro-1-(3-fluoro-5-methylphenyl)benzimidazole
CID 79046056
2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90236397

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one?
The IUPAC name of 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one (CID 90237050) is 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one.
What is the SMILES notation for 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one?
The canonical SMILES for 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one is NCCCc1nc2ccc(F)c(F)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one?
The InChIKey is FROSTNLSFYKIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c18-9-6-10(19)8-11(7-9)24-14(2-1-5-22)23-13-4-3-12(20)16(21)15(13)17(24)25/h3-4,6-8H,1-2,5,22H2.
What are the key properties of 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one?
2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one has a molecular weight of 351.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one is sourced from PubChem (CID 90237050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).