2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one

C18H21FN4O4S2 — CID 135952770

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)CC1
InChIInChI=1S/C18H21FN4O4S2/c1-29(26,27)23-8-6-22(7-9-23)17(25)11-14-10-16(24)21-18(20-14)28-12-13-4-2-3-5-15(13)19/h2-5,10H,6-9,11-12H2,1H3,(H,20,21,24)
InChIKeyXTPLCXMGMIPITN-UHFFFAOYSA-N
MW440.52 g/mol
LogP0.85
Rot. Bonds6

About 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one

2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one (PubChem CID 135952770) has the molecular formula C18H21FN4O4S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one
PubChem CID135952770
Molecular FormulaC18H21FN4O4S2
Molecular Weight440.52 g/mol
Exact Mass440.10
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)CC1
InChIInChI=1S/C18H21FN4O4S2/c1-29(26,27)23-8-6-22(7-9-23)17(25)11-14-10-16(24)21-18(20-14)28-12-13-4-2-3-5-15(13)19/h2-5,10H,6-9,11-12H2,1H3,(H,20,21,24)
InChIKeyXTPLCXMGMIPITN-UHFFFAOYSA-N
XLogP0.85
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

1-[2-(2-{[(4-Fluorophenyl)methyl]sulfanyl}-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidine-4-carboxamide
CID 135952808
4-benzyl-5-[(4-methylpiperazin-1-yl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135511201
N-cyclohexyl-2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135885960
N-(cyclohexylmethyl)-2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135885970
2-{[(4-Fluorophenyl)methyl]sulfanyl}-6-propyl-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 135951972
Ethyl 4-(2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamido)piperidine-1-carboxylate
CID 135952668
2-((2-fluorobenzyl)thio)-6-(2-oxo-2-(pyrrolidin-1-yl)ethyl)pyrimidin-4(3H)-one
CID 135952754
N-cyclopropyl-2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135952768
Ethyl 4-[2-(2-{[(2-fluorophenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]piperazine-1-carboxylate
CID 135952771
2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-isopentylacetamide
CID 135952773
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2-{[(2-fluorophenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135952775
Ethyl 4-(2-(2-((2-fluorobenzyl)thio)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl)piperazine-1-carboxylate
CID 135952851

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one (CID 135952770) is 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one is CS(=O)(=O)N1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)CC1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one?
The InChIKey is XTPLCXMGMIPITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S2/c1-29(26,27)23-8-6-22(7-9-23)17(25)11-14-10-16(24)21-18(20-14)28-12-13-4-2-3-5-15(13)19/h2-5,10H,6-9,11-12H2,1H3,(H,20,21,24).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one?
2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one has a molecular weight of 440.52 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135952770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).