4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

C11H14N4OS2 — CID 722113

IUPAC4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(SCC(=O)C(C)C)nc(N)c1C#N
InChIInChI=1S/C11H14N4OS2/c1-6(2)8(16)5-18-11-14-9(13)7(4-12)10(15-11)17-3/h6H,5H2,1-3H3,(H2,13,14,15)
InChIKeyKCMPOZVNBVVDJM-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.97
Rot. Bonds5

About 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 722113) has the molecular formula C11H14N4OS2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID722113
Molecular FormulaC11H14N4OS2
Molecular Weight282.39 g/mol
Exact Mass282.06
IUPAC Name4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(SCC(=O)C(C)C)nc(N)c1C#N
InChIInChI=1S/C11H14N4OS2/c1-6(2)8(16)5-18-11-14-9(13)7(4-12)10(15-11)17-3/h6H,5H2,1-3H3,(H2,13,14,15)
InChIKeyKCMPOZVNBVVDJM-UHFFFAOYSA-N
XLogP1.97
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Propan-2-yl {[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}acetate
CID 658243
2-Amino-4-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 689226
Ethyl 2-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)propanoate
CID 3743811
2-(2-Amino-5-cyano-6-methylthiopyrimidin-4-ylthio)acetamide
CID 4353539
5-Pyrimidinecarbonitrile, 4-amino-2,6-bis(methylthio)-
CID 820634
4-Amino-6-[(3,3-dimethyl-2-oxobutyl)thio]-2-(methylthio)-5-pyrimidinecarbonitrile
CID 1223153
Methyl 4-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)-3-oxobutanoate
CID 1610820
4-Amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 10902084
4-Amino-2-tert-butylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 11345831
5-Pyrimidinecarbonitrile, 2-amino-4,6-bis(methylthio)-
CID 4778754
4-Amino-2-(butylthio)-6-(methylthio)pyrimidine-5-carbonitrile
CID 11207546
4-Amino-2-ethylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile
CID 11447482

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (CID 722113) is 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(SCC(=O)C(C)C)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is KCMPOZVNBVVDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS2/c1-6(2)8(16)5-18-11-14-9(13)7(4-12)10(15-11)17-3/h6H,5H2,1-3H3,(H2,13,14,15).
What are the key properties of 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 282.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 722113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).