4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one

C11H17N3O3 — CID 136993642

IUPAC4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C11H17N3O3/c1-3-4-6-17-7-5-12-10-9(16-2)11(15)14-8-13-10/h3,8H,1,4-7H2,2H3,(H2,12,13,14,15)
InChIKeyNROAHPZHBOFOKU-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.78
Rot. Bonds8

About 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one

4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136993642) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136993642
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C11H17N3O3/c1-3-4-6-17-7-5-12-10-9(16-2)11(15)14-8-13-10/h3,8H,1,4-7H2,2H3,(H2,12,13,14,15)
InChIKeyNROAHPZHBOFOKU-UHFFFAOYSA-N
XLogP0.78
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one (CID 136993642) is 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one is C=CCCOCCNc1nc[nH]c(=O)c1OC.
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is NROAHPZHBOFOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-4-6-17-7-5-12-10-9(16-2)11(15)14-8-13-10/h3,8H,1,4-7H2,2H3,(H2,12,13,14,15).
What are the key properties of 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one?
4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 239.27 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylamino)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136993642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).