4-hexoxy-5-iodo-1H-pyrimidin-6-one

C10H15IN2O2 — CID 114675878

IUPAC4-hexoxy-5-iodo-1H-pyrimidin-6-one
SMILESCCCCCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15IN2O2/c1-2-3-4-5-6-15-10-8(11)9(14)12-7-13-10/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyNPNWZVQKGPMCGU-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.33
Rot. Bonds6

About 4-hexoxy-5-iodo-1H-pyrimidin-6-one

4-hexoxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 114675878) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 4-hexoxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hexoxy-5-iodo-1H-pyrimidin-6-one
PubChem CID114675878
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Name4-hexoxy-5-iodo-1H-pyrimidin-6-one
SMILESCCCCCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15IN2O2/c1-2-3-4-5-6-15-10-8(11)9(14)12-7-13-10/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyNPNWZVQKGPMCGU-UHFFFAOYSA-N
XLogP2.33
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-hexoxy-5-iodo-1H-pyrimidin-6-one (CID 114675878) is 4-hexoxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hexoxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-hexoxy-5-iodo-1H-pyrimidin-6-one is CCCCCCOc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-hexoxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NPNWZVQKGPMCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2/c1-2-3-4-5-6-15-10-8(11)9(14)12-7-13-10/h7H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 4-hexoxy-5-iodo-1H-pyrimidin-6-one?
4-hexoxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 322.15 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114675878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).