N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide

C20H18F3N3O3S — CID 2488599

IUPACN-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(Cc1cc(=O)n2cc(C)ccc2n1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3N3O3S/c1-3-10-25(30(28,29)17-7-5-4-6-16(17)20(21,22)23)13-15-11-19(27)26-12-14(2)8-9-18(26)24-15/h3-9,11-12H,1,10,13H2,2H3
InChIKeyOOFPOEIAGUOUGG-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.40
Rot. Bonds6

About N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide

N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 2488599) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID2488599
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(Cc1cc(=O)n2cc(C)ccc2n1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3N3O3S/c1-3-10-25(30(28,29)17-7-5-4-6-16(17)20(21,22)23)13-15-11-19(27)26-12-14(2)8-9-18(26)24-15/h3-9,11-12H,1,10,13H2,2H3
InChIKeyOOFPOEIAGUOUGG-UHFFFAOYSA-N
XLogP3.40
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide (CID 2488599) is N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide is C=CCN(Cc1cc(=O)n2cc(C)ccc2n1)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OOFPOEIAGUOUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-3-10-25(30(28,29)17-7-5-4-6-16(17)20(21,22)23)13-15-11-19(27)26-12-14(2)8-9-18(26)24-15/h3-9,11-12H,1,10,13H2,2H3.
What are the key properties of N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide?
N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 437.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2488599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).