N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide

C21H21F2N3O3S — CID 177249300

IUPACN-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide
SMILESCC(=NS(=O)(=O)C(C)(C)C)c1cc(C)cn2c(=O)cc(-c3ccc(F)cc3F)nc12
InChIInChI=1S/C21H21F2N3O3S/c1-12-8-16(13(2)25-30(28,29)21(3,4)5)20-24-18(10-19(27)26(20)11-12)15-7-6-14(22)9-17(15)23/h6-11H,1-5H3
InChIKeyUZUCMNIPZYIUHX-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.89
Rot. Bonds3

About N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide

N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide (PubChem CID 177249300) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide
PubChem CID177249300
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC NameN-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide
SMILESCC(=NS(=O)(=O)C(C)(C)C)c1cc(C)cn2c(=O)cc(-c3ccc(F)cc3F)nc12
InChIInChI=1S/C21H21F2N3O3S/c1-12-8-16(13(2)25-30(28,29)21(3,4)5)20-24-18(10-19(27)26(20)11-12)15-7-6-14(22)9-17(15)23/h6-11H,1-5H3
InChIKeyUZUCMNIPZYIUHX-UHFFFAOYSA-N
XLogP3.89
TPSA80.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-Ethyl-3-methyl-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 56647938
2-Phenyl-8-propan-2-ylpyrido[1,2-a]pyrimidin-4-one
CID 56647836
3,8-Diethyl-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 56647939
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-(4-fluorophenyl)-
CID 10657659
2-(3,4-Difluorophenyl)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
CID 2319365
N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 47082589
2-({[(4-Fluorophenyl)methyl](methyl)amino}methyl)-4H-pyrido[1,2-A]pyrimidin-4-one
CID 50787903
2-((4-(trifluoromethyl)benzyl)sulfonyl)-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632473
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
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-(3-fluorophenyl)-7-methyl-
CID 10515084
2-(4-Fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 10610938
2-(4-Fluorophenyl)-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 10706096

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide (CID 177249300) is N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide is CC(=NS(=O)(=O)C(C)(C)C)c1cc(C)cn2c(=O)cc(-c3ccc(F)cc3F)nc12.
What is the InChIKey of N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide?
The InChIKey is UZUCMNIPZYIUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-12-8-16(13(2)25-30(28,29)21(3,4)5)20-24-18(10-19(27)26(20)11-12)15-7-6-14(22)9-17(15)23/h6-11H,1-5H3.
What are the key properties of N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide?
N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide has a molecular weight of 433.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,4-difluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 177249300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).