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

C6H5ClN4S — CID 18507260

IUPAC2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(Cl)c1C#N
InChIInChI=1S/C6H5ClN4S/c1-12-5-3(2-8)4(7)10-6(9)11-5/h1H3,(H2,9,10,11)
InChIKeyXKVHEGMGUOSNNT-UHFFFAOYSA-N
MW200.65 g/mol
LogP1.31
Rot. Bonds1

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

2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 18507260) has the molecular formula C6H5ClN4S and a molecular weight of 200.65 g/mol. Its IUPAC name is 2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID18507260
Molecular FormulaC6H5ClN4S
Molecular Weight200.65 g/mol
Exact Mass199.99
IUPAC Name2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(Cl)c1C#N
InChIInChI=1S/C6H5ClN4S/c1-12-5-3(2-8)4(7)10-6(9)11-5/h1H3,(H2,9,10,11)
InChIKeyXKVHEGMGUOSNNT-UHFFFAOYSA-N
XLogP1.31
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.65
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
CID 507187
4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 4201620
4-Chloro-2-ethylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile
CID 507188
4-Chloro-6-(methylthio)pyrimidine-5-carbonitrile
CID 11715301
4-Amino-2-methyl-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 2726800
4-Chloro-2-ethyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 44375517
5-Pyrimidinecarbonitrile, 4-amino-2,6-bis(methylthio)-
CID 820634
4-Amino-6-chloro-2-(methylthio)-5-pyrimidinecarbonitrile
CID 4093159
Sodium 2-amino-4-methylthio-5-cyanopyrimidine-6-thiolate
CID 4778788
4-Amino-6-methylsulfanyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 2746109
4-Chloro-6-methylsulfanyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 90344226
4-Amino-2-tert-butylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 11345831

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile (CID 18507260) is 2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(Cl)c1C#N.
What is the InChIKey of 2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is XKVHEGMGUOSNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4S/c1-12-5-3(2-8)4(7)10-6(9)11-5/h1H3,(H2,9,10,11).
What are the key properties of 2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 200.65 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 18507260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).