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

C12H16N4OS2 — CID 1223153

IUPAC4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)c(C#N)c(SCC(=O)C(C)(C)C)n1
InChIInChI=1S/C12H16N4OS2/c1-12(2,3)8(17)6-19-10-7(5-13)9(14)15-11(16-10)18-4/h6H2,1-4H3,(H2,14,15,16)
InChIKeyVFDNVNSWPUQVQK-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.36
Rot. Bonds4

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

4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 1223153) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID1223153
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC Name4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)c(C#N)c(SCC(=O)C(C)(C)C)n1
InChIInChI=1S/C12H16N4OS2/c1-12(2,3)8(17)6-19-10-7(5-13)9(14)15-11(16-10)18-4/h6H2,1-4H3,(H2,14,15,16)
InChIKeyVFDNVNSWPUQVQK-UHFFFAOYSA-N
XLogP2.36
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.36
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
4-Amino-2-(3-methyl-2-oxobutylthio)-6-methylthiopyrimidine-5-carbonitrile
CID 722113
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
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
4-Amino-2-(butylthio)-6-(methylthio)pyrimidine-5-carbonitrile
CID 11207546
4-Amino-2-ethylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile
CID 11447482
(2-Amino-5-cyano-6-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid
CID 59515444
2,4-Diamino-6-ethylsulfanylpyrimidine-5-carbonitrile
CID 141183319

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile (CID 1223153) is 4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)c(C#N)c(SCC(=O)C(C)(C)C)n1.
What is the InChIKey of 4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is VFDNVNSWPUQVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c1-12(2,3)8(17)6-19-10-7(5-13)9(14)15-11(16-10)18-4/h6H2,1-4H3,(H2,14,15,16).
What are the key properties of 4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 296.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 1223153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).