6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine

C9H13N3O — CID 80872151

IUPAC6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine
SMILESC/C=C/COc1ncnc(N)c1C
InChIInChI=1S/C9H13N3O/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h3-4,6H,5H2,1-2H3,(H2,10,11,12)/b4-3+
InChIKeyNYVOYGFSHPUGKQ-ONEGZZNKSA-N
MW179.22 g/mol
LogP1.32
Rot. Bonds3

About 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine

6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine (PubChem CID 80872151) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine
PubChem CID80872151
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine
SMILESC/C=C/COc1ncnc(N)c1C
InChIInChI=1S/C9H13N3O/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h3-4,6H,5H2,1-2H3,(H2,10,11,12)/b4-3+
InChIKeyNYVOYGFSHPUGKQ-ONEGZZNKSA-N
XLogP1.32
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.32
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 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine?
The IUPAC name of 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine (CID 80872151) is 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine?
The canonical SMILES for 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine is C/C=C/COc1ncnc(N)c1C.
What is the InChIKey of 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine?
The InChIKey is NYVOYGFSHPUGKQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h3-4,6H,5H2,1-2H3,(H2,10,11,12)/b4-3+.
What are the key properties of 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine?
6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine has a molecular weight of 179.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enoxy]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 80872151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).