7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C21H19F3N4O4S — CID 43056902

IUPAC7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2ncc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c(=O)n2c1
InChIInChI=1S/C21H19F3N4O4S/c1-14-5-6-18-25-12-17(20(30)28(18)13-14)19(29)26-7-9-27(10-8-26)33(31,32)16-4-2-3-15(11-16)21(22,23)24/h2-6,11-13H,7-10H2,1H3
InChIKeyLNIIRCBUCFQAPI-UHFFFAOYSA-N
MW480.47 g/mol
LogP2.17
Rot. Bonds3

About 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 43056902) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID43056902
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2ncc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c(=O)n2c1
InChIInChI=1S/C21H19F3N4O4S/c1-14-5-6-18-25-12-17(20(30)28(18)13-14)19(29)26-7-9-27(10-8-26)33(31,32)16-4-2-3-15(11-16)21(22,23)24/h2-6,11-13H,7-10H2,1H3
InChIKeyLNIIRCBUCFQAPI-UHFFFAOYSA-N
XLogP2.17
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-fluoro-2-((4-fluoro-2-methylphenyl)sulfonyl)-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632612
1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094532
1-(Cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094553
1-(Cyclopropylmethyl)-4-oxo-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094565
2-Methyl-3-{2-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethyl}-pyrido[1,2-a]pyrimidin-4-one
CID 129825056
N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
CID 2488599
(2,2-Dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16274901
3-[4-[3-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614742
3-[4-(2-Fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614745
3-[4-(4-Fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614917
3-[4-[4-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16620685
N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 24389659

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 43056902) is 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2ncc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c(=O)n2c1.
What is the InChIKey of 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LNIIRCBUCFQAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-14-5-6-18-25-12-17(20(30)28(18)13-14)19(29)26-7-9-27(10-8-26)33(31,32)16-4-2-3-15(11-16)21(22,23)24/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 480.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 43056902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).