1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone

C21H22FN5O3S — CID 145046945

IUPAC1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CCS(=O)(=O)CC3)n2)nn1Cc1ccccc1C
InChIInChI=1S/C21H22FN5O3S/c1-14-5-3-4-6-16(14)13-27-19(15(2)28)11-18(25-27)20-23-12-17(22)21(24-20)26-7-9-31(29,30)10-8-26/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyDZPLXPCNGWXDFM-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.27
Rot. Bonds5

About 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone

1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone (PubChem CID 145046945) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone
PubChem CID145046945
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CCS(=O)(=O)CC3)n2)nn1Cc1ccccc1C
InChIInChI=1S/C21H22FN5O3S/c1-14-5-3-4-6-16(14)13-27-19(15(2)28)11-18(25-27)20-23-12-17(22)21(24-20)26-7-9-31(29,30)10-8-26/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyDZPLXPCNGWXDFM-UHFFFAOYSA-N
XLogP2.27
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone with MolForge

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Related Compounds

(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one
CID 145047090
1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone
CID 158794748
1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone
CID 118233328
2-[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 118971437
1-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylpropan-2-one
CID 147914844
1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
CID 118697584
3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole;formic acid
CID 144886548
3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 123325967
3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 90446134
7-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 118971847
(3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid
CID 90445814
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 90446387

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone?
The IUPAC name of 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone (CID 145046945) is 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone is CC(=O)c1cc(-c2ncc(F)c(N3CCS(=O)(=O)CC3)n2)nn1Cc1ccccc1C.
What is the InChIKey of 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone?
The InChIKey is DZPLXPCNGWXDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-14-5-3-4-6-16(14)13-27-19(15(2)28)11-18(25-27)20-23-12-17(22)21(24-20)26-7-9-31(29,30)10-8-26/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone?
1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone has a molecular weight of 443.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone is sourced from PubChem (CID 145046945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).