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

C8H11N3O — CID 80872499

IUPAC6-[(E)-but-2-enoxy]pyrimidin-4-amine
SMILESC/C=C/COc1cc(N)ncn1
InChIInChI=1S/C8H11N3O/c1-2-3-4-12-8-5-7(9)10-6-11-8/h2-3,5-6H,4H2,1H3,(H2,9,10,11)/b3-2+
InChIKeyGJBSBVYAUQIDSD-NSCUHMNNSA-N
MW165.20 g/mol
LogP1.01
Rot. Bonds3

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

6-[(E)-but-2-enoxy]pyrimidin-4-amine (PubChem CID 80872499) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(E)-but-2-enoxy]pyrimidin-4-amine
PubChem CID80872499
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name6-[(E)-but-2-enoxy]pyrimidin-4-amine
SMILESC/C=C/COc1cc(N)ncn1
InChIInChI=1S/C8H11N3O/c1-2-3-4-12-8-5-7(9)10-6-11-8/h2-3,5-6H,4H2,1H3,(H2,9,10,11)/b3-2+
InChIKeyGJBSBVYAUQIDSD-NSCUHMNNSA-N
XLogP1.01
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.01
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]pyrimidin-4-amine?
The IUPAC name of 6-[(E)-but-2-enoxy]pyrimidin-4-amine (CID 80872499) is 6-[(E)-but-2-enoxy]pyrimidin-4-amine.
What is the SMILES notation for 6-[(E)-but-2-enoxy]pyrimidin-4-amine?
The canonical SMILES for 6-[(E)-but-2-enoxy]pyrimidin-4-amine is C/C=C/COc1cc(N)ncn1.
What is the InChIKey of 6-[(E)-but-2-enoxy]pyrimidin-4-amine?
The InChIKey is GJBSBVYAUQIDSD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-3-4-12-8-5-7(9)10-6-11-8/h2-3,5-6H,4H2,1H3,(H2,9,10,11)/b3-2+.
What are the key properties of 6-[(E)-but-2-enoxy]pyrimidin-4-amine?
6-[(E)-but-2-enoxy]pyrimidin-4-amine has a molecular weight of 165.20 g/mol, XLogP of 1.01, 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]pyrimidin-4-amine is sourced from PubChem (CID 80872499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).