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

C12H16N4OS2 — CID 689226

IUPAC2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N
InChIInChI=1S/C12H16N4OS2/c1-12(2,3)8(17)6-19-10-7(5-13)9(18-4)15-11(14)16-10/h6H2,1-4H3,(H2,14,15,16)
InChIKeyWBZSEWDRNHRKSM-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.36
Rot. Bonds4

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

2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 689226) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID689226
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC Name2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N
InChIInChI=1S/C12H16N4OS2/c1-12(2,3)8(17)6-19-10-7(5-13)9(18-4)15-11(14)16-10/h6H2,1-4H3,(H2,14,15,16)
InChIKeyWBZSEWDRNHRKSM-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (CID 689226) is 2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N.
What is the InChIKey of 2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is WBZSEWDRNHRKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c1-12(2,3)8(17)6-19-10-7(5-13)9(18-4)15-11(14)16-10/h6H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-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 2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 689226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).