2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

C20H22N6OS — CID 135652867

IUPAC2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ncccn2)nc(N2CCN(Cc3ccccc3)CC2)[nH]1
InChIInChI=1S/C20H22N6OS/c27-18-13-17(15-28-20-21-7-4-8-22-20)23-19(24-18)26-11-9-25(10-12-26)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,24,27)
InChIKeyYZZYESKDBSLSIJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.17
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135652867) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135652867
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ncccn2)nc(N2CCN(Cc3ccccc3)CC2)[nH]1
InChIInChI=1S/C20H22N6OS/c27-18-13-17(15-28-20-21-7-4-8-22-20)23-19(24-18)26-11-9-25(10-12-26)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,24,27)
InChIKeyYZZYESKDBSLSIJ-UHFFFAOYSA-N
XLogP2.17
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135762469
2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136925283
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135762396
2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135748210
4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135602312
4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 154779983
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933336
2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933349
2-(4-phenylpiperazin-1-yl)-4-propyl-1H-pyrimidin-6-one
CID 135456330
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135654182
8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 4283087

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135652867) is 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is O=c1cc(CSc2ncccn2)nc(N2CCN(Cc3ccccc3)CC2)[nH]1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is YZZYESKDBSLSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c27-18-13-17(15-28-20-21-7-4-8-22-20)23-19(24-18)26-11-9-25(10-12-26)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,24,27).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 394.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135652867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).