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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Related Compounds

CID 8151863
CID 8151863
CID 8195346
CID 8195346
CID 12692875
CID 12692875
CID 71795150
CID 71795150
CID 71795173
CID 71795173
CID 91632473
CID 91632473
CID 91632612
CID 91632612
CID 177249300
CID 177249300
CID 129825056
CID 129825056
CID 129825125
CID 129825125
CID 8107262
CID 8107262
CID 8107263
CID 8107263

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).