[4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate

C21H16F3N3O5S — CID 175920477

IUPAC[4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc(=O)n2cc(C3=CCN=CC3)ccc2n1
InChIInChI=1S/C21H16F3N3O5S/c1-31-18-10-15(32-33(29,30)21(22,23)24)3-4-16(18)17-11-20(28)27-12-14(2-5-19(27)26-17)13-6-8-25-9-7-13/h2-6,9-12H,7-8H2,1H3
InChIKeyPEUZTWSKCNUVAB-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.46
Rot. Bonds5

About [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate

[4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 175920477) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate
PubChem CID175920477
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC Name[4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc(=O)n2cc(C3=CCN=CC3)ccc2n1
InChIInChI=1S/C21H16F3N3O5S/c1-31-18-10-15(32-33(29,30)21(22,23)24)3-4-16(18)17-11-20(28)27-12-14(2-5-19(27)26-17)13-6-8-25-9-7-13/h2-6,9-12H,7-8H2,1H3
InChIKeyPEUZTWSKCNUVAB-UHFFFAOYSA-N
XLogP3.46
TPSA99.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-4-methylphenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 170019181
7-cyclopropyl-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 145200029
7-[4-(dimethylamino)cyclohexen-1-yl]-2-[4-methoxy-3-(2-methylcyclopropyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 123613803
[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate
CID 23538226
7-(2-aminoethylamino)-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 142511343
2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-carboxylic acid
CID 82357024
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 86657006
2-[4-hydroxy-3-(trifluoromethoxy)phenyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-[4-methoxy-3-(trifluoromethoxy)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-[4-methoxy-3-(trifluoromethoxy)phenyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;7-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 158008696
[3-methoxy-4-(4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-6-yl)phenyl] methanesulfonate
CID 151059824
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363

Frequently Asked Questions

What is the IUPAC name of [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate (CID 175920477) is [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc(=O)n2cc(C3=CCN=CC3)ccc2n1.
What is the InChIKey of [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is PEUZTWSKCNUVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c1-31-18-10-15(32-33(29,30)21(22,23)24)3-4-16(18)17-11-20(28)27-12-14(2-5-19(27)26-17)13-6-8-25-9-7-13/h2-6,9-12H,7-8H2,1H3.
What are the key properties of [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate?
[4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 479.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(2,5-dihydropyridin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 175920477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).