5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one

C9H12IN3O2 — CID 136956145

IUPAC5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCOCC2)c1I
InChIInChI=1S/C9H12IN3O2/c10-7-8(11-5-12-9(7)14)13-6-1-3-15-4-2-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyJFMQMXKQQYANMS-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.97
Rot. Bonds2

About 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one

5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 136956145) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID136956145
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCOCC2)c1I
InChIInChI=1S/C9H12IN3O2/c10-7-8(11-5-12-9(7)14)13-6-1-3-15-4-2-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyJFMQMXKQQYANMS-UHFFFAOYSA-N
XLogP0.97
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (CID 136956145) is 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCOCC2)c1I.
What is the InChIKey of 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is JFMQMXKQQYANMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c10-7-8(11-5-12-9(7)14)13-6-1-3-15-4-2-6/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 321.12 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).