5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one

C8H12IN3O2 — CID 136820293

IUPAC5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
SMILESCOC(C)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-5(14-2)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyMHSHDNSTUHQEKD-UHFFFAOYSA-N
MW309.11 g/mol
LogP0.82
Rot. Bonds4

About 5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one

5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136820293) has the molecular formula C8H12IN3O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
PubChem CID136820293
Molecular FormulaC8H12IN3O2
Molecular Weight309.11 g/mol
Exact Mass309.00
IUPAC Name5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
SMILESCOC(C)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-5(14-2)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyMHSHDNSTUHQEKD-UHFFFAOYSA-N
XLogP0.82
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 50.82
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-(2-methoxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one (CID 136820293) is 5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one is COC(C)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is MHSHDNSTUHQEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O2/c1-5(14-2)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 309.11 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136820293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).