4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile

C9H11ClN4S — CID 911776

IUPAC4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(NC(C)C)n1
InChIInChI=1S/C9H11ClN4S/c1-5(2)12-8-6(4-11)7(10)13-9(14-8)15-3/h5H,1-3H3,(H,12,13,14)
InChIKeyLLMQMOORXJLLNL-UHFFFAOYSA-N
MW242.74 g/mol
LogP2.54
Rot. Bonds3

About 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile

4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile (PubChem CID 911776) has the molecular formula C9H11ClN4S and a molecular weight of 242.74 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
PubChem CID911776
Molecular FormulaC9H11ClN4S
Molecular Weight242.74 g/mol
Exact Mass242.04
IUPAC Name4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(NC(C)C)n1
InChIInChI=1S/C9H11ClN4S/c1-5(2)12-8-6(4-11)7(10)13-9(14-8)15-3/h5H,1-3H3,(H,12,13,14)
InChIKeyLLMQMOORXJLLNL-UHFFFAOYSA-N
XLogP2.54
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.74
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile (CID 911776) is 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile is CSc1nc(Cl)c(C#N)c(NC(C)C)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile?
The InChIKey is LLMQMOORXJLLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S/c1-5(2)12-8-6(4-11)7(10)13-9(14-8)15-3/h5H,1-3H3,(H,12,13,14).
What are the key properties of 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile?
4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile has a molecular weight of 242.74 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 911776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).