9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide

C20H23FN4O6S — CID 10027528

IUPAC9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C)C(=O)CS(=O)(=O)C1CCCN2C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12
InChIInChI=1S/C20H23FN4O6S/c1-24(2)15(26)11-32(30,31)14-4-3-9-25-18(14)23-16(17(27)20(25)29)19(28)22-10-12-5-7-13(21)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,22,28)
InChIKeyRFCCJDARMCVVKH-UHFFFAOYSA-N
MW466.49 g/mol
LogP-0.71
Rot. Bonds6

About 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide

9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 10027528) has the molecular formula C20H23FN4O6S and a molecular weight of 466.49 g/mol. Its IUPAC name is 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID10027528
Molecular FormulaC20H23FN4O6S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C)C(=O)CS(=O)(=O)C1CCCN2C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12
InChIInChI=1S/C20H23FN4O6S/c1-24(2)15(26)11-32(30,31)14-4-3-9-25-18(14)23-16(17(27)20(25)29)19(28)22-10-12-5-7-13(21)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,22,28)
InChIKeyRFCCJDARMCVVKH-UHFFFAOYSA-N
XLogP-0.71
TPSA133.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

9-[dimethylsulfamoyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 11757666
N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide
CID 10001950
8-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10247941
N-[(4-fluorophenyl)methyl]-9-[methyl([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10368383
(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 11756842
N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 10254376
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluorophenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
CID 57389855
2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide
CID 16661478
(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 98222096
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
N-[(4-fluorophenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46344989

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide (CID 10027528) is 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide is CN(C)C(=O)CS(=O)(=O)C1CCCN2C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12.
What is the InChIKey of 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is RFCCJDARMCVVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O6S/c1-24(2)15(26)11-32(30,31)14-4-3-9-25-18(14)23-16(17(27)20(25)29)19(28)22-10-12-5-7-13(21)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,22,28).
What are the key properties of 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide?
9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 466.49 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 10027528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).