2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C23H27N4OS+ — CID 135748210

IUPAC2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H26N4OS/c1-18-7-9-21(10-8-18)29-17-20-15-22(28)25-23(24-20)27-13-11-26(12-14-27)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,24,25,28)/p+1
InChIKeyNMIGAIIEXWLWIN-UHFFFAOYSA-O
MW407.56 g/mol
LogP2.28
Rot. Bonds6

About 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135748210) has the molecular formula C23H27N4OS+ and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135748210
Molecular FormulaC23H27N4OS+
Molecular Weight407.56 g/mol
Exact Mass407.19
IUPAC Name2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H26N4OS/c1-18-7-9-21(10-8-18)29-17-20-15-22(28)25-23(24-20)27-13-11-26(12-14-27)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,24,25,28)/p+1
InChIKeyNMIGAIIEXWLWIN-UHFFFAOYSA-O
XLogP2.28
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135652867
2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one
CID 135764000
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135654182
4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidin-6-one
CID 135894943
2-(4-phenylpiperazin-1-yl)-4-propyl-1H-pyrimidin-6-one
CID 135456330
4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135644799
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135644902
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135762396
2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one
CID 135617399
2-[(3-methoxyphenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136687143
4-(ethylsulfanylmethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one
CID 136925290
1-(2,5-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7441235

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135748210) is 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1ccc(SCc2cc(=O)[nH]c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is NMIGAIIEXWLWIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4OS/c1-18-7-9-21(10-8-18)29-17-20-15-22(28)25-23(24-20)27-13-11-26(12-14-27)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,24,25,28)/p+1.
What are the key properties of 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 407.56 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135748210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).