4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one

C21H27FN4O3S — CID 136869384

IUPAC4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
SMILESCN1CCC(c2nc([C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C21H27FN4O3S/c1-25-11-8-15(9-12-25)21-23-19(13-20(27)24-21)16-3-2-10-26(14-16)30(28,29)18-6-4-17(22)5-7-18/h4-7,13,15-16H,2-3,8-12,14H2,1H3,(H,23,24,27)/t16-/m0/s1
InChIKeyDARUVBWBTFFIOW-INIZCTEOSA-N
MW434.54 g/mol
LogP2.29
Rot. Bonds4

About 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one

4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136869384) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
PubChem CID136869384
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
SMILESCN1CCC(c2nc([C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc(=O)[nH]2)CC1
InChIInChI=1S/C21H27FN4O3S/c1-25-11-8-15(9-12-25)21-23-19(13-20(27)24-21)16-3-2-10-26(14-16)30(28,29)18-6-4-17(22)5-7-18/h4-7,13,15-16H,2-3,8-12,14H2,1H3,(H,23,24,27)/t16-/m0/s1
InChIKeyDARUVBWBTFFIOW-INIZCTEOSA-N
XLogP2.29
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107262
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517050
2-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254567
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254583
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254706
2-[1-[(4-Fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796223
2-[1-[(2-Fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796224
2-[1-[(3-Fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796225
2-[1-(4-Fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796279
2-[1-(4-Fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796281
4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136797246
2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850547

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one (CID 136869384) is 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one is CN1CCC(c2nc([C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is DARUVBWBTFFIOW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-25-11-8-15(9-12-25)21-23-19(13-20(27)24-21)16-3-2-10-26(14-16)30(28,29)18-6-4-17(22)5-7-18/h4-7,13,15-16H,2-3,8-12,14H2,1H3,(H,23,24,27)/t16-/m0/s1.
What are the key properties of 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one?
4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 434.54 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136869384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).