methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate

C21H24FN3O4S — CID 45232159

IUPACmethyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOCC(=O)N1CCCC(c2nc(SCC(=O)OC)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H24FN3O4S/c1-28-12-18(26)25-9-3-4-15(11-25)20-17(14-5-7-16(22)8-6-14)10-23-21(24-20)30-13-19(27)29-2/h5-8,10,15H,3-4,9,11-13H2,1-2H3
InChIKeyLZAWKFSUEJIEJY-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.90
Rot. Bonds7

About methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate

methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 45232159) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
PubChem CID45232159
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Namemethyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOCC(=O)N1CCCC(c2nc(SCC(=O)OC)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H24FN3O4S/c1-28-12-18(26)25-9-3-4-15(11-25)20-17(14-5-7-16(22)8-6-14)10-23-21(24-20)30-13-19(27)29-2/h5-8,10,15H,3-4,9,11-13H2,1-2H3
InChIKeyLZAWKFSUEJIEJY-UHFFFAOYSA-N
XLogP2.90
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[(3S)-1-acetylpiperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42367761
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45194306
methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45243461
methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 42449507
methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 42330630
methyl 2-[4-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42417590
methyl 2-[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45172998
1-[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-methoxyethanone
CID 95809586
1-[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95806534
1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 125011903
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (CID 45232159) is methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is COCC(=O)N1CCCC(c2nc(SCC(=O)OC)ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is LZAWKFSUEJIEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-28-12-18(26)25-9-3-4-15(11-25)20-17(14-5-7-16(22)8-6-14)10-23-21(24-20)30-13-19(27)29-2/h5-8,10,15H,3-4,9,11-13H2,1-2H3.
What are the key properties of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 433.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 45232159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).