1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea

C15H22N6OS — CID 166603407

IUPAC1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea
SMILESCSc1ncc(C#N)c(N2CCCC(N(C)C(=O)N(C)C)C2)n1
InChIInChI=1S/C15H22N6OS/c1-19(2)15(22)20(3)12-6-5-7-21(10-12)13-11(8-16)9-17-14(18-13)23-4/h9,12H,5-7,10H2,1-4H3
InChIKeyJIAPZDYTZZZGCZ-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.65
Rot. Bonds3

About 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea

1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea (PubChem CID 166603407) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea
PubChem CID166603407
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea
SMILESCSc1ncc(C#N)c(N2CCCC(N(C)C(=O)N(C)C)C2)n1
InChIInChI=1S/C15H22N6OS/c1-19(2)15(22)20(3)12-6-5-7-21(10-12)13-11(8-16)9-17-14(18-13)23-4/h9,12H,5-7,10H2,1-4H3
InChIKeyJIAPZDYTZZZGCZ-UHFFFAOYSA-N
XLogP1.65
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 166602573
N-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 172901069
1-[1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 118114934
1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 166605206
N-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-3-yl]-N-methylcyclopropanecarboxamide
CID 166602579
4-(4-cyclopentylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171335261
4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 155981108
1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171993013
1,1,3-trimethyl-3-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]urea
CID 166606087
1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-3-yl]-1,3,3-trimethylurea
CID 166601948
4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 119037502
4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171702089

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea?
The IUPAC name of 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea (CID 166603407) is 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea is CSc1ncc(C#N)c(N2CCCC(N(C)C(=O)N(C)C)C2)n1.
What is the InChIKey of 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea?
The InChIKey is JIAPZDYTZZZGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-19(2)15(22)20(3)12-6-5-7-21(10-12)13-11(8-16)9-17-14(18-13)23-4/h9,12H,5-7,10H2,1-4H3.
What are the key properties of 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea?
1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea has a molecular weight of 334.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea is sourced from PubChem (CID 166603407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).