4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile

C9H12N4S — CID 130650777

IUPAC4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile
SMILESCCC(C)Sc1ncc(C#N)c(N)n1
InChIInChI=1S/C9H12N4S/c1-3-6(2)14-9-12-5-7(4-10)8(11)13-9/h5-6H,3H2,1-2H3,(H2,11,12,13)
InChIKeyUDLGMOYPRISEMH-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.82
Rot. Bonds3

About 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile

4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile (PubChem CID 130650777) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile
PubChem CID130650777
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile
SMILESCCC(C)Sc1ncc(C#N)c(N)n1
InChIInChI=1S/C9H12N4S/c1-3-6(2)14-9-12-5-7(4-10)8(11)13-9/h5-6H,3H2,1-2H3,(H2,11,12,13)
InChIKeyUDLGMOYPRISEMH-UHFFFAOYSA-N
XLogP1.82
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile (CID 130650777) is 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile is CCC(C)Sc1ncc(C#N)c(N)n1.
What is the InChIKey of 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is UDLGMOYPRISEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-3-6(2)14-9-12-5-7(4-10)8(11)13-9/h5-6H,3H2,1-2H3,(H2,11,12,13).
What are the key properties of 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 208.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 130650777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).