4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one

C8H7IN2O2 — CID 106795115

IUPAC4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one
SMILESC#CCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H7IN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h1,5H,3-4H2,(H,10,11,12)
InChIKeyIMGZNWJHJBJQCN-UHFFFAOYSA-N
MW290.06 g/mol
LogP0.78
Rot. Bonds3

About 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one

4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 106795115) has the molecular formula C8H7IN2O2 and a molecular weight of 290.06 g/mol. Its IUPAC name is 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one
PubChem CID106795115
Molecular FormulaC8H7IN2O2
Molecular Weight290.06 g/mol
Exact Mass289.96
IUPAC Name4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one
SMILESC#CCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H7IN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h1,5H,3-4H2,(H,10,11,12)
InChIKeyIMGZNWJHJBJQCN-UHFFFAOYSA-N
XLogP0.78
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.06
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675907
4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one
CID 114676545
5-iodo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 114676563
4-but-3-yn-2-yloxy-5-iodo-1H-pyrimidin-6-one
CID 106795095
4-but-3-ynoxy-5-chloro-1H-pyrimidin-6-one
CID 106795106
5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one
CID 106795110
4-(3-aminopropoxy)-5-iodo-1H-pyrimidin-6-one
CID 114586372
5-iodo-4-(3-methoxypropoxy)-1H-pyrimidin-6-one
CID 114675863
6-Ethoxy-5-iodopyrimidin-4(3h)-one
CID 114675914
4-(2-ethoxyethoxy)-5-iodo-1H-pyrimidin-6-one
CID 114676069
5-iodo-4-(2-methylpropoxy)-1H-pyrimidin-6-one
CID 114676086
5-iodo-4-propan-2-yloxy-1H-pyrimidin-6-one
CID 114676107

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one (CID 106795115) is 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one is C#CCCOc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IMGZNWJHJBJQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h1,5H,3-4H2,(H,10,11,12).
What are the key properties of 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one?
4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 290.06 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 106795115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).