4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile

C18H23N5O2S3 — CID 16750897

IUPAC4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile
SMILESCSc1nc(SCC(=O)N2CCCC2)nc(SCC(=O)N2CCCC2)c1C#N
InChIInChI=1S/C18H23N5O2S3/c1-26-16-13(10-19)17(27-11-14(24)22-6-2-3-7-22)21-18(20-16)28-12-15(25)23-8-4-5-9-23/h2-9,11-12H2,1H3
InChIKeyJLUSHBRYOPUUOE-UHFFFAOYSA-N
MW437.62 g/mol
LogP2.50
Rot. Bonds7

About 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile

4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile (PubChem CID 16750897) has the molecular formula C18H23N5O2S3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile
PubChem CID16750897
Molecular FormulaC18H23N5O2S3
Molecular Weight437.62 g/mol
Exact Mass437.10
IUPAC Name4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile
SMILESCSc1nc(SCC(=O)N2CCCC2)nc(SCC(=O)N2CCCC2)c1C#N
InChIInChI=1S/C18H23N5O2S3/c1-26-16-13(10-19)17(27-11-14(24)22-6-2-3-7-22)21-18(20-16)28-12-15(25)23-8-4-5-9-23/h2-9,11-12H2,1H3
InChIKeyJLUSHBRYOPUUOE-UHFFFAOYSA-N
XLogP2.50
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.62
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile (CID 16750897) is 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile is CSc1nc(SCC(=O)N2CCCC2)nc(SCC(=O)N2CCCC2)c1C#N.
What is the InChIKey of 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is JLUSHBRYOPUUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S3/c1-26-16-13(10-19)17(27-11-14(24)22-6-2-3-7-22)21-18(20-16)28-12-15(25)23-8-4-5-9-23/h2-9,11-12H2,1H3.
What are the key properties of 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile?
4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 437.62 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2,6-bis[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 16750897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).