4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile

C6H4ClN3S — CID 131637159

IUPAC4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile
SMILES[2H]c1nc(SC)nc(Cl)c1C#N
InChIInChI=1S/C6H4ClN3S/c1-11-6-9-3-4(2-8)5(7)10-6/h3H,1H3/i3D
InChIKeyIGIRTCCCRNZFSQ-WFVSFCRTSA-N
MW186.65 g/mol
LogP1.72
Rot. Bonds1

About 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile

4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 131637159) has the molecular formula C6H4ClN3S and a molecular weight of 186.65 g/mol. Its IUPAC name is 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID131637159
Molecular FormulaC6H4ClN3S
Molecular Weight186.65 g/mol
Exact Mass185.99
IUPAC Name4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile
SMILES[2H]c1nc(SC)nc(Cl)c1C#N
InChIInChI=1S/C6H4ClN3S/c1-11-6-9-3-4(2-8)5(7)10-6/h3H,1H3/i3D
InChIKeyIGIRTCCCRNZFSQ-WFVSFCRTSA-N
XLogP1.72
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.65
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile (CID 131637159) is 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile is [2H]c1nc(SC)nc(Cl)c1C#N.
What is the InChIKey of 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is IGIRTCCCRNZFSQ-WFVSFCRTSA-N. The full InChI is InChI=1S/C6H4ClN3S/c1-11-6-9-3-4(2-8)5(7)10-6/h3H,1H3/i3D.
What are the key properties of 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile?
4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 186.65 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 131637159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).