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

C12H19N3O2 — CID 136690729

IUPAC4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C12H19N3O2/c1-3-5-7-17-8-6-13-11-9-12(16)15-10(4-2)14-11/h3,9H,1,4-8H2,2H3,(H2,13,14,15,16)
InChIKeyZXJMGFJTEGYQAQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.34
Rot. Bonds8

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

4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136690729) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one
PubChem CID136690729
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C12H19N3O2/c1-3-5-7-17-8-6-13-11-9-12(16)15-10(4-2)14-11/h3,9H,1,4-8H2,2H3,(H2,13,14,15,16)
InChIKeyZXJMGFJTEGYQAQ-UHFFFAOYSA-N
XLogP1.34
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.34
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'}

Analyze 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one (CID 136690729) is 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one is C=CCCOCCNc1cc(=O)[nH]c(CC)n1.
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is ZXJMGFJTEGYQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-5-7-17-8-6-13-11-9-12(16)15-10(4-2)14-11/h3,9H,1,4-8H2,2H3,(H2,13,14,15,16).
What are the key properties of 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one?
4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 237.30 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylamino)-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136690729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).