5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one

C26H29FN4O2S — CID 42738649

IUPAC5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SC(C)C(=O)N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C26H29FN4O2S/c1-18-21(17-20-9-5-4-6-10-20)25(33)29(3)26(28-18)34-19(2)24(32)31-15-13-30(14-16-31)23-12-8-7-11-22(23)27/h4-12,19H,13-17H2,1-3H3
InChIKeyOPXBYIJVSGQKRR-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.65
Rot. Bonds6

About 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one

5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one (PubChem CID 42738649) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
PubChem CID42738649
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC Name5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SC(C)C(=O)N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C26H29FN4O2S/c1-18-21(17-20-9-5-4-6-10-20)25(33)29(3)26(28-18)34-19(2)24(32)31-15-13-30(14-16-31)23-12-8-7-11-22(23)27/h4-12,19H,13-17H2,1-3H3
InChIKeyOPXBYIJVSGQKRR-UHFFFAOYSA-N
XLogP3.65
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42739264
5-benzyl-3,6-dimethyl-2-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]sulfanylpyrimidin-4-one
CID 42658703
5-benzyl-2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738685
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[5-[4-(2-methylphenyl)piperazin-1-yl]-5-oxopentyl]sulfanylpyrimidin-4-one
CID 42739536
(2-benzyl-4-methylpyrimidin-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 100753699
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
CID 42738677
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626
N-benzyl-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738673
2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46660911
5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738588
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one (CID 42738649) is 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one is Cc1nc(SC(C)C(=O)N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The InChIKey is OPXBYIJVSGQKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-18-21(17-20-9-5-4-6-10-20)25(33)29(3)26(28-18)34-19(2)24(32)31-15-13-30(14-16-31)23-12-8-7-11-22(23)27/h4-12,19H,13-17H2,1-3H3.
What are the key properties of 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one?
5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one has a molecular weight of 480.61 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 42738649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).