3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C20H15BrF3N3O2 — CID 154628550

IUPAC3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1)N1CCCC1
InChIInChI=1S/C20H15BrF3N3O2/c21-15-16(20(22,23)24)25-17-14(4-3-11-27(17)19(15)29)12-5-7-13(8-6-12)18(28)26-9-1-2-10-26/h3-8,11H,1-2,9-10H2
InChIKeyNCQMVPQLYHBAGG-UHFFFAOYSA-N
MW466.26 g/mol
LogP4.38
Rot. Bonds2

About 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 154628550) has the molecular formula C20H15BrF3N3O2 and a molecular weight of 466.26 g/mol. Its IUPAC name is 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID154628550
Molecular FormulaC20H15BrF3N3O2
Molecular Weight466.26 g/mol
Exact Mass465.03
IUPAC Name3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1)N1CCCC1
InChIInChI=1S/C20H15BrF3N3O2/c21-15-16(20(22,23)24)25-17-14(4-3-11-27(17)19(15)29)12-5-7-13(8-6-12)18(28)26-9-1-2-10-26/h3-8,11H,1-2,9-10H2
InChIKeyNCQMVPQLYHBAGG-UHFFFAOYSA-N
XLogP4.38
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.26
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-{2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-4-(trifluoromethyl)benzamide
CID 16030259
5-(2,6-Difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 4076572
11-Methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 4105962
5-[3-(Trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 4106531
N-{2,8-Dimethyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-3-YL}-4-(trifluoromethyl)benzamide
CID 44009930
N-{2,9-Dimethyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-3-YL}-4-(trifluoromethyl)benzamide
CID 44009964
N-(2-methyl-4-oxo-2H-pyrido[1,2-a]pyrimidin-3-ylidene)-4-(trifluoromethyl)benzamide
CID 145918068
2-(1-(3-bromo-7-fluoro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)ethyl)isoindoline-1,3-dione
CID 66831385
2-[2-(3-Bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
CID 91416128
1-[4-[3-Methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile
CID 138532072
4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-(2-cyanoethyl)-N-methylbenzamide
CID 138532073
4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide
CID 138532074

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 154628550) is 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is O=C(c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1)N1CCCC1.
What is the InChIKey of 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NCQMVPQLYHBAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N3O2/c21-15-16(20(22,23)24)25-17-14(4-3-11-27(17)19(15)29)12-5-7-13(8-6-12)18(28)26-9-1-2-10-26/h3-8,11H,1-2,9-10H2.
What are the key properties of 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 466.26 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 154628550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).