2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine

C9H13N3S — CID 115279575

IUPAC2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine
SMILESC/C=C/CSc1nc(C)cc(N)n1
InChIInChI=1S/C9H13N3S/c1-3-4-5-13-9-11-7(2)6-8(10)12-9/h3-4,6H,5H2,1-2H3,(H2,10,11,12)/b4-3+
InChIKeyUOPNEINZJGJACX-ONEGZZNKSA-N
MW195.29 g/mol
LogP2.04
Rot. Bonds3

About 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine

2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine (PubChem CID 115279575) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine
PubChem CID115279575
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine
SMILESC/C=C/CSc1nc(C)cc(N)n1
InChIInChI=1S/C9H13N3S/c1-3-4-5-13-9-11-7(2)6-8(10)12-9/h3-4,6H,5H2,1-2H3,(H2,10,11,12)/b4-3+
InChIKeyUOPNEINZJGJACX-ONEGZZNKSA-N
XLogP2.04
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine (CID 115279575) is 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine is C/C=C/CSc1nc(C)cc(N)n1.
What is the InChIKey of 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine?
The InChIKey is UOPNEINZJGJACX-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13N3S/c1-3-4-5-13-9-11-7(2)6-8(10)12-9/h3-4,6H,5H2,1-2H3,(H2,10,11,12)/b4-3+.
What are the key properties of 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine?
2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine has a molecular weight of 195.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]sulfanyl-6-methylpyrimidin-4-amine is sourced from PubChem (CID 115279575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).