4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

C13H17N5O2S — CID 119037502

IUPAC4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCN(C(=O)C(C)O)CC2)n1
InChIInChI=1S/C13H17N5O2S/c1-9(19)12(20)18-5-3-17(4-6-18)11-10(7-14)8-15-13(16-11)21-2/h8-9,19H,3-6H2,1-2H3
InChIKeyOYPAZVMCDPVXCO-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.10
Rot. Bonds3

About 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 119037502) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID119037502
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCN(C(=O)C(C)O)CC2)n1
InChIInChI=1S/C13H17N5O2S/c1-9(19)12(20)18-5-3-17(4-6-18)11-10(7-14)8-15-13(16-11)21-2/h8-9,19H,3-6H2,1-2H3
InChIKeyOYPAZVMCDPVXCO-UHFFFAOYSA-N
XLogP0.10
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 166602573
4-(4-cyclopentylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171335261
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]-2-methylpyrazole-3-carboxamide
CID 172891499
N-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 172901069
1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 166603407
4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 154583266
1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171993013
4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171702089
2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168708705
4-amino-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylpyrimidine-5-carbonitrile
CID 43028554

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 119037502) is 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCN(C(=O)C(C)O)CC2)n1.
What is the InChIKey of 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is OYPAZVMCDPVXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9(19)12(20)18-5-3-17(4-6-18)11-10(7-14)8-15-13(16-11)21-2/h8-9,19H,3-6H2,1-2H3.
What are the key properties of 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 307.38 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 119037502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).