3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

C22H30N4O2S — CID 137294294

IUPAC3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccccc2CN2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C22H30N4O2S/c1-16-19(21(28)25-22(24-16)29-2)10-11-20(27)23-14-17-8-4-5-9-18(17)15-26-12-6-3-7-13-26/h4-5,8-9H,3,6-7,10-15H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyWAGKUTSIOSJCDY-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.04
Rot. Bonds8

About 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 137294294) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID137294294
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccccc2CN2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C22H30N4O2S/c1-16-19(21(28)25-22(24-16)29-2)10-11-20(27)23-14-17-8-4-5-9-18(17)15-26-12-6-3-7-13-26/h4-5,8-9H,3,6-7,10-15H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyWAGKUTSIOSJCDY-UHFFFAOYSA-N
XLogP3.04
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
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
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,3,4,6-tetramethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 24615799
3-(2-fluorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31644779
N-cycloheptyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783256
N-(3-cyclopentylpropyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137300120
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 137296539
N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135885372
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137284817
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 136902468
4-amino-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]pentanamide
CID 120565155

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (CID 137294294) is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is CSc1nc(C)c(CCC(=O)NCc2ccccc2CN2CCCCC2)c(=O)[nH]1.
What is the InChIKey of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is WAGKUTSIOSJCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-16-19(21(28)25-22(24-16)29-2)10-11-20(27)23-14-17-8-4-5-9-18(17)15-26-12-6-3-7-13-26/h4-5,8-9H,3,6-7,10-15H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 414.58 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 137294294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).