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

C10H14IN3O2 — CID 136956641

IUPAC5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCOCC2)c1I
InChIInChI=1S/C10H14IN3O2/c11-8-9(13-6-14-10(8)15)12-5-7-1-3-16-4-2-7/h6-7H,1-5H2,(H2,12,13,14,15)
InChIKeyXFVXGNFFKPEQMR-UHFFFAOYSA-N
MW335.15 g/mol
LogP1.21
Rot. Bonds3

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

5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136956641) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136956641
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCOCC2)c1I
InChIInChI=1S/C10H14IN3O2/c11-8-9(13-6-14-10(8)15)12-5-7-1-3-16-4-2-7/h6-7H,1-5H2,(H2,12,13,14,15)
InChIKeyXFVXGNFFKPEQMR-UHFFFAOYSA-N
XLogP1.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 51.21
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-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one (CID 136956641) is 5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCOCC2)c1I.
What is the InChIKey of 5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is XFVXGNFFKPEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c11-8-9(13-6-14-10(8)15)12-5-7-1-3-16-4-2-7/h6-7H,1-5H2,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 1.21, 3 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-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).