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

C9H13N3O2 — CID 136977009

IUPAC4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESC=CCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C9H13N3O2/c1-3-4-5-10-8-7(14-2)9(13)12-6-11-8/h3,6H,1,4-5H2,2H3,(H2,10,11,12,13)
InChIKeyYKBRLYCGSXSOMY-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.77
Rot. Bonds5

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

4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136977009) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136977009
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESC=CCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C9H13N3O2/c1-3-4-5-10-8-7(14-2)9(13)12-6-11-8/h3,6H,1,4-5H2,2H3,(H2,10,11,12,13)
InChIKeyYKBRLYCGSXSOMY-UHFFFAOYSA-N
XLogP0.77
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one (CID 136977009) is 4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one is C=CCCNc1nc[nH]c(=O)c1OC.
What is the InChIKey of 4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is YKBRLYCGSXSOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-4-5-10-8-7(14-2)9(13)12-6-11-8/h3,6H,1,4-5H2,2H3,(H2,10,11,12,13).
What are the key properties of 4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one?
4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 195.22 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enylamino)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136977009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).