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

C11H17N3O2 — CID 136690720

IUPAC4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C11H17N3O2/c1-3-4-6-16-7-5-12-10-8-11(15)14-9(2)13-10/h3,8H,1,4-7H2,2H3,(H2,12,13,14,15)
InChIKeyUUJVIEDOTJIFRX-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.08
Rot. Bonds7

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

4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one (PubChem CID 136690720) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one
PubChem CID136690720
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C11H17N3O2/c1-3-4-6-16-7-5-12-10-8-11(15)14-9(2)13-10/h3,8H,1,4-7H2,2H3,(H2,12,13,14,15)
InChIKeyUUJVIEDOTJIFRX-UHFFFAOYSA-N
XLogP1.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.08
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-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one (CID 136690720) is 4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one is C=CCCOCCNc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is UUJVIEDOTJIFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-4-6-16-7-5-12-10-8-11(15)14-9(2)13-10/h3,8H,1,4-7H2,2H3,(H2,12,13,14,15).
What are the key properties of 4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one?
4-(2-but-3-enoxyethylamino)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 223.28 g/mol, XLogP of 1.08, 7 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136690720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).