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

C21H28N4O2S — CID 137296649

IUPAC5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(=O)N2CCCN(Cc3ccccc3)CC2)c(=O)[nH]1
InChIInChI=1S/C21H28N4O2S/c1-16-18(20(27)23-21(22-16)28-2)9-10-19(26)25-12-6-11-24(13-14-25)15-17-7-4-3-5-8-17/h3-5,7-8H,6,9-15H2,1-2H3,(H,22,23,27)
InChIKeyOZALHXRDJCGMDG-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.47
Rot. Bonds6

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

5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137296649) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID137296649
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(=O)N2CCCN(Cc3ccccc3)CC2)c(=O)[nH]1
InChIInChI=1S/C21H28N4O2S/c1-16-18(20(27)23-21(22-16)28-2)9-10-19(26)25-12-6-11-24(13-14-25)15-17-7-4-3-5-8-17/h3-5,7-8H,6,9-15H2,1-2H3,(H,22,23,27)
InChIKeyOZALHXRDJCGMDG-UHFFFAOYSA-N
XLogP2.47
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one with MolForge

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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-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
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
CID 135904798
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978
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
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137316825
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
CID 100600205
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 137296649) is 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C)c(CCC(=O)N2CCCN(Cc3ccccc3)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is OZALHXRDJCGMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-16-18(20(27)23-21(22-16)28-2)9-10-19(26)25-12-6-11-24(13-14-25)15-17-7-4-3-5-8-17/h3-5,7-8H,6,9-15H2,1-2H3,(H,22,23,27).
What are the key properties of 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 400.55 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137296649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).