2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one

C18H15F4N3O — CID 90233159

IUPAC2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESCCC(N)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H15F4N3O/c1-2-13(23)17-24-14-5-3-4-12(16(21)22)15(14)18(26)25(17)11-7-9(19)6-10(20)8-11/h3-8,13,16H,2,23H2,1H3
InChIKeyBVYVAPGJTBEWBA-UHFFFAOYSA-N
MW365.33 g/mol
LogP4.01
Rot. Bonds4

About 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one

2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one (PubChem CID 90233159) has the molecular formula C18H15F4N3O and a molecular weight of 365.33 g/mol. Its IUPAC name is 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
PubChem CID90233159
Molecular FormulaC18H15F4N3O
Molecular Weight365.33 g/mol
Exact Mass365.12
IUPAC Name2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESCCC(N)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H15F4N3O/c1-2-13(23)17-24-14-5-3-4-12(16(21)22)15(14)18(26)25(17)11-7-9(19)6-10(20)8-11/h3-8,13,16H,2,23H2,1H3
InChIKeyBVYVAPGJTBEWBA-UHFFFAOYSA-N
XLogP4.01
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one (CID 90233159) is 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one is CCC(N)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one?
The InChIKey is BVYVAPGJTBEWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O/c1-2-13(23)17-24-14-5-3-4-12(16(21)22)15(14)18(26)25(17)11-7-9(19)6-10(20)8-11/h3-8,13,16H,2,23H2,1H3.
What are the key properties of 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one?
2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one has a molecular weight of 365.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 90233159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).