4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one

C9H14IN3O2 — CID 114676276

IUPAC4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one
SMILESCN(C)CCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-13(2)4-3-5-15-9-7(10)8(14)11-6-12-9/h6H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyIRLCLQOGWHQDPP-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.70
Rot. Bonds5

About 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one

4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one (PubChem CID 114676276) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one
PubChem CID114676276
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one
SMILESCN(C)CCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-13(2)4-3-5-15-9-7(10)8(14)11-6-12-9/h6H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyIRLCLQOGWHQDPP-UHFFFAOYSA-N
XLogP0.70
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[cyclopropyl(methyl)amino]ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 102740477
5-iodo-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983147
5-iodo-4-[2-(3-methoxypropoxy)ethoxy]-1H-pyrimidin-6-one
CID 103179376
4-[3-(dimethylamino)propoxy]-1H-pyrimidin-6-one
CID 103241445
5-iodo-4-[3-(2-methoxyethoxy)propoxy]-1H-pyrimidin-6-one
CID 103404135
4-(1-ethoxypropan-2-yloxy)-5-iodo-1H-pyrimidin-6-one
CID 103489529
5-iodo-4-[2-(2-methylpropoxy)ethoxy]-1H-pyrimidin-6-one
CID 106448547
4-[2-[di(propan-2-yl)amino]ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 113616108
5-iodo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-pyrimidin-6-one
CID 113616111
5-iodo-4-[2-(methylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586305
5-iodo-4-[1-(methylamino)propan-2-yloxy]-1H-pyrimidin-6-one
CID 114586315
4-[2-(ethylamino)ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 114586334

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one (CID 114676276) is 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one is CN(C)CCCOc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IRLCLQOGWHQDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-13(2)4-3-5-15-9-7(10)8(14)11-6-12-9/h6H,3-5H2,1-2H3,(H,11,12,14).
What are the key properties of 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one?
4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114676276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).