4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile

C12H8ClN3S — CID 735804

IUPAC4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)nc(Cl)c1C#N
InChIInChI=1S/C12H8ClN3S/c1-17-12-9(7-14)10(13)15-11(16-12)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyFOQOFHGQPGHIJX-UHFFFAOYSA-N
MW261.74 g/mol
LogP3.39
Rot. Bonds2

About 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile

4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile (PubChem CID 735804) has the molecular formula C12H8ClN3S and a molecular weight of 261.74 g/mol. Its IUPAC name is 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
PubChem CID735804
Molecular FormulaC12H8ClN3S
Molecular Weight261.74 g/mol
Exact Mass261.01
IUPAC Name4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)nc(Cl)c1C#N
InChIInChI=1S/C12H8ClN3S/c1-17-12-9(7-14)10(13)15-11(16-12)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyFOQOFHGQPGHIJX-UHFFFAOYSA-N
XLogP3.39
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 683886
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CID 2810736
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CID 6482256
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CID 44375288
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CID 2804747
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CID 2801146
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CID 869362
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile (CID 735804) is 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)nc(Cl)c1C#N.
What is the InChIKey of 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is FOQOFHGQPGHIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3S/c1-17-12-9(7-14)10(13)15-11(16-12)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile?
4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 261.74 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 735804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).