4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

C17H17N5OS — CID 154583266

IUPAC4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCN(Cc3ccccc3)C(=O)C2)n1
InChIInChI=1S/C17H17N5OS/c1-24-17-19-10-14(9-18)16(20-17)22-8-7-21(15(23)12-22)11-13-5-3-2-4-6-13/h2-6,10H,7-8,11-12H2,1H3
InChIKeySERAKNZRUMKYLC-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.92
Rot. Bonds4

About 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 154583266) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID154583266
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCN(Cc3ccccc3)C(=O)C2)n1
InChIInChI=1S/C17H17N5OS/c1-24-17-19-10-14(9-18)16(20-17)22-8-7-21(15(23)12-22)11-13-5-3-2-4-6-13/h2-6,10H,7-8,11-12H2,1H3
InChIKeySERAKNZRUMKYLC-UHFFFAOYSA-N
XLogP1.92
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 127365465
2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
CID 171335654
4-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 154883213
4-(4-cyclopentylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171335261
4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 119037502
1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one
CID 57461799
5-[4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl]pyrazine-2-carbonitrile
CID 133484157
2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 166602573
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220
4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 172899402
4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 155981108
N-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 172901069

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 154583266) is 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCN(Cc3ccccc3)C(=O)C2)n1.
What is the InChIKey of 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is SERAKNZRUMKYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-24-17-19-10-14(9-18)16(20-17)22-8-7-21(15(23)12-22)11-13-5-3-2-4-6-13/h2-6,10H,7-8,11-12H2,1H3.
What are the key properties of 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 339.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 154583266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).