4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one

C24H28N4O2S — CID 137282546

IUPAC4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)c(=O)[nH]1
InChIInChI=1S/C24H28N4O2S/c1-17-20(23(30)26-24(25-17)31-2)10-11-22(29)28-14-12-27(13-15-28)16-19-8-5-7-18-6-3-4-9-21(18)19/h3-9H,10-16H2,1-2H3,(H,25,26,30)
InChIKeyKMVANDRKHWLUGV-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.23
Rot. Bonds6

About 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one

4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one (PubChem CID 137282546) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
PubChem CID137282546
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)c(=O)[nH]1
InChIInChI=1S/C24H28N4O2S/c1-17-20(23(30)26-24(25-17)31-2)10-11-22(29)28-14-12-27(13-15-28)16-19-8-5-7-18-6-3-4-9-21(18)19/h3-9H,10-16H2,1-2H3,(H,25,26,30)
InChIKeyKMVANDRKHWLUGV-UHFFFAOYSA-N
XLogP3.23
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137296649
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137284817
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 137294294
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
3-(2-fluorophenyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 9398051
3-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 17430756
3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile
CID 31533439
5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137182339
5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137296617
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
CID 135904798
1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 9397792

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one (CID 137282546) is 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one is CSc1nc(C)c(CCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)c(=O)[nH]1.
What is the InChIKey of 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one?
The InChIKey is KMVANDRKHWLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-20(23(30)26-24(25-17)31-2)10-11-22(29)28-14-12-27(13-15-28)16-19-8-5-7-18-6-3-4-9-21(18)19/h3-9H,10-16H2,1-2H3,(H,25,26,30).
What are the key properties of 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one?
4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one has a molecular weight of 436.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137282546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).