2-but-3-ynylsulfanylpyrimidine-4,6-diamine

C8H10N4S — CID 61296412

IUPAC2-but-3-ynylsulfanylpyrimidine-4,6-diamine
SMILESC#CCCSc1nc(N)cc(N)n1
InChIInChI=1S/C8H10N4S/c1-2-3-4-13-8-11-6(9)5-7(10)12-8/h1,5H,3-4H2,(H4,9,10,11,12)
InChIKeyBIKMYWXTBAFLAV-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.76
Rot. Bonds3

About 2-but-3-ynylsulfanylpyrimidine-4,6-diamine

2-but-3-ynylsulfanylpyrimidine-4,6-diamine (PubChem CID 61296412) has the molecular formula C8H10N4S and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-but-3-ynylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-but-3-ynylsulfanylpyrimidine-4,6-diamine
PubChem CID61296412
Molecular FormulaC8H10N4S
Molecular Weight194.26 g/mol
Exact Mass194.06
IUPAC Name2-but-3-ynylsulfanylpyrimidine-4,6-diamine
SMILESC#CCCSc1nc(N)cc(N)n1
InChIInChI=1S/C8H10N4S/c1-2-3-4-13-8-11-6(9)5-7(10)12-8/h1,5H,3-4H2,(H4,9,10,11,12)
InChIKeyBIKMYWXTBAFLAV-UHFFFAOYSA-N
XLogP0.76
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-but-3-ynylsulfanylpyrimidine-4,6-diamine (CID 61296412) is 2-but-3-ynylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-but-3-ynylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-but-3-ynylsulfanylpyrimidine-4,6-diamine is C#CCCSc1nc(N)cc(N)n1.
What is the InChIKey of 2-but-3-ynylsulfanylpyrimidine-4,6-diamine?
The InChIKey is BIKMYWXTBAFLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S/c1-2-3-4-13-8-11-6(9)5-7(10)12-8/h1,5H,3-4H2,(H4,9,10,11,12).
What are the key properties of 2-but-3-ynylsulfanylpyrimidine-4,6-diamine?
2-but-3-ynylsulfanylpyrimidine-4,6-diamine has a molecular weight of 194.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 61296412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).