1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone

C18H20FN3OS — CID 110278160

IUPAC1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
SMILESCC1CCCN(c2cc(SCC(=O)c3ccc(F)cc3)ncn2)C1
InChIInChI=1S/C18H20FN3OS/c1-13-3-2-8-22(10-13)17-9-18(21-12-20-17)24-11-16(23)14-4-6-15(19)7-5-14/h4-7,9,12-13H,2-3,8,10-11H2,1H3
InChIKeyUYKYSJZXTMMJHS-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.83
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone

1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone (PubChem CID 110278160) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
PubChem CID110278160
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
SMILESCC1CCCN(c2cc(SCC(=O)c3ccc(F)cc3)ncn2)C1
InChIInChI=1S/C18H20FN3OS/c1-13-3-2-8-22(10-13)17-9-18(21-12-20-17)24-11-16(23)14-4-6-15(19)7-5-14/h4-7,9,12-13H,2-3,8,10-11H2,1H3
InChIKeyUYKYSJZXTMMJHS-UHFFFAOYSA-N
XLogP3.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899128
N-(2,5-dimethylphenyl)-2-[6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093193
N-(2-chloro-4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899153
N-(4-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136600
N-(3-chloro-2-methylphenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 50841202
N-(5-chloro-2-methoxyphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093195
N-(3-chloro-4-methoxyphenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 50841248
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine
CID 110278168
2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetohydrazide
CID 110277663
3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 110278172
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
CID 53001392
(4-methylpiperidin-1-yl)-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109342388

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone (CID 110278160) is 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone is CC1CCCN(c2cc(SCC(=O)c3ccc(F)cc3)ncn2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone?
The InChIKey is UYKYSJZXTMMJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-13-3-2-8-22(10-13)17-9-18(21-12-20-17)24-11-16(23)14-4-6-15(19)7-5-14/h4-7,9,12-13H,2-3,8,10-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone?
1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone has a molecular weight of 345.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 110278160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).