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

C10H14BrN3O2 — CID 136690728

IUPAC5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H14BrN3O2/c1-2-3-5-16-6-4-12-9-8(11)10(15)14-7-13-9/h2,7H,1,3-6H2,(H2,12,13,14,15)
InChIKeyDEGMUVPRGPRDHS-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.54
Rot. Bonds7

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

5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one (PubChem CID 136690728) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is 5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one
PubChem CID136690728
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Name5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H14BrN3O2/c1-2-3-5-16-6-4-12-9-8(11)10(15)14-7-13-9/h2,7H,1,3-6H2,(H2,12,13,14,15)
InChIKeyDEGMUVPRGPRDHS-UHFFFAOYSA-N
XLogP1.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.54
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 5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one (CID 136690728) is 5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one is C=CCCOCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one?
The InChIKey is DEGMUVPRGPRDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-2-3-5-16-6-4-12-9-8(11)10(15)14-7-13-9/h2,7H,1,3-6H2,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one has a molecular weight of 288.14 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136690728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).