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

C9H15IN4O — CID 136956006

IUPAC4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(C)CCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H15IN4O/c1-14(2)5-3-4-11-8-7(10)9(15)13-6-12-8/h6H,3-5H2,1-2H3,(H2,11,12,13,15)
InChIKeyVHJXYBUAVGZMDR-UHFFFAOYSA-N
MW322.15 g/mol
LogP0.74
Rot. Bonds5

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

4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956006) has the molecular formula C9H15IN4O and a molecular weight of 322.15 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956006
Molecular FormulaC9H15IN4O
Molecular Weight322.15 g/mol
Exact Mass322.03
IUPAC Name4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(C)CCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H15IN4O/c1-14(2)5-3-4-11-8-7(10)9(15)13-6-12-8/h6H,3-5H2,1-2H3,(H2,11,12,13,15)
InChIKeyVHJXYBUAVGZMDR-UHFFFAOYSA-N
XLogP0.74
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 50.74
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one (CID 136956006) is 4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one is CN(C)CCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VHJXYBUAVGZMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN4O/c1-14(2)5-3-4-11-8-7(10)9(15)13-6-12-8/h6H,3-5H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one?
4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 322.15 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).