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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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).