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

C15H24N4O2S — CID 137284817

IUPAC5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCN1CCN(C(=O)CCc2c(C)nc(SC)[nH]c2=O)CC1
InChIInChI=1S/C15H24N4O2S/c1-4-18-7-9-19(10-8-18)13(20)6-5-12-11(2)16-15(22-3)17-14(12)21/h4-10H2,1-3H3,(H,16,17,21)
InChIKeyUDEPLVKTZHBERE-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.90
Rot. Bonds5

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

5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137284817) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID137284817
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCN1CCN(C(=O)CCc2c(C)nc(SC)[nH]c2=O)CC1
InChIInChI=1S/C15H24N4O2S/c1-4-18-7-9-19(10-8-18)13(20)6-5-12-11(2)16-15(22-3)17-14(12)21/h4-10H2,1-3H3,(H,16,17,21)
InChIKeyUDEPLVKTZHBERE-UHFFFAOYSA-N
XLogP0.90
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
CID 137282546
5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137296649
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
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N,N-dipropylpropanamide
CID 137309553
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137316825
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 137294294
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
CID 135904798
N-cycloheptyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783256
N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 137294296
N-(3-cyclopentylpropyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137300120
3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1H-quinolin-2-one
CID 53174689

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 137284817) is 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CCN1CCN(C(=O)CCc2c(C)nc(SC)[nH]c2=O)CC1.
What is the InChIKey of 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is UDEPLVKTZHBERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-4-18-7-9-19(10-8-18)13(20)6-5-12-11(2)16-15(22-3)17-14(12)21/h4-10H2,1-3H3,(H,16,17,21).
What are the key properties of 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 324.45 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137284817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).