4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate

C20H13F3N4O2 — CID 57414497

IUPAC4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)c([O-])[n+](Cc2cncnc2)c2ccccn12
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2
InChIKeyLHZOTJOOBRODLL-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.18
Rot. Bonds3

About 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate

4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 57414497) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID57414497
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)c([O-])[n+](Cc2cncnc2)c2ccccn12
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2
InChIKeyLHZOTJOOBRODLL-UHFFFAOYSA-N
XLogP2.18
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxamide
CID 44433792
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(2-(4-methylpiperazin-1-yl)-5-o-tolylpyrimidin-4-yl)propanamide
CID 9808347
(4-Pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
(4-Pyrimidin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15951121
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-3-(trifluoromethyl)benzamide
CID 46886052
2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118627746
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid 3-trifluoromethyl-benzylamide
CID 649301
6-(4-Fluorophenyl)-8-methylpteridin-7-one
CID 3232821
(3-Fluorophenyl)(2-(pyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3233021
8-[(4-Fluorophenyl)methyl]-6-phenylpteridin-7-one
CID 3233076
2-(Dimethylamino)-6-(4-fluorophenyl)-8-methylpteridin-7-one
CID 3233090
8-Benzyl-6-(3-fluorophenyl)pteridin-7-one
CID 3233420

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 57414497) is 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate is O=c1c(-c2cccc(C(F)(F)F)c2)c([O-])[n+](Cc2cncnc2)c2ccccn12.
What is the InChIKey of 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is LHZOTJOOBRODLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2.
What are the key properties of 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate?
4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 398.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 57414497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).