3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one

C12H9ClF3N3O — CID 117263497

IUPAC3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2c(C(F)(F)F)cccc2nc(Cl)n1C1CNC1
InChIInChI=1S/C12H9ClF3N3O/c13-11-18-8-3-1-2-7(12(14,15)16)9(8)10(20)19(11)6-4-17-5-6/h1-3,6,17H,4-5H2
InChIKeyBPGVNVLMUQXCLA-UHFFFAOYSA-N
MW303.67 g/mol
LogP2.21
Rot. Bonds1

About 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one

3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 117263497) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one
PubChem CID117263497
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2c(C(F)(F)F)cccc2nc(Cl)n1C1CNC1
InChIInChI=1S/C12H9ClF3N3O/c13-11-18-8-3-1-2-7(12(14,15)16)9(8)10(20)19(11)6-4-17-5-6/h1-3,6,17H,4-5H2
InChIKeyBPGVNVLMUQXCLA-UHFFFAOYSA-N
XLogP2.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one
CID 117263512
3-(2-hydroxy-6-oxopiperidin-3-yl)-2-methyl-5-(trifluoromethyl)quinazolin-4-one
CID 130358797
2-chloro-3-piperidin-4-ylquinazolin-4-one
CID 117263485
1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 123373711
2-chloro-5-hydroxy-3-pyrrolidin-2-ylquinazolin-4-one
CID 117263627
2-chloro-5-methyl-3-pyrrolidin-2-ylquinazolin-4-one
CID 117263619
5-chloro-2-ethyl-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one
CID 144977778
9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid
CID 12724753
2-chloro-7-hydroxy-3-pyrrolidin-3-ylquinazolin-4-one
CID 117264246
2-(1-aminoethyl)-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one
CID 118575368
2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
CID 90233051
2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one
CID 118575783

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one (CID 117263497) is 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one is O=c1c2c(C(F)(F)F)cccc2nc(Cl)n1C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is BPGVNVLMUQXCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c13-11-18-8-3-1-2-7(12(14,15)16)9(8)10(20)19(11)6-4-17-5-6/h1-3,6,17H,4-5H2.
What are the key properties of 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one?
3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 303.67 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-2-chloro-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 117263497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).