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

C11H19IN4O — CID 136955994

IUPAC4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC)CCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H19IN4O/c1-3-16(4-2)7-5-6-13-10-9(12)11(17)15-8-14-10/h8H,3-7H2,1-2H3,(H2,13,14,15,17)
InChIKeyHNKOYEZFPSOJHO-UHFFFAOYSA-N
MW350.20 g/mol
LogP1.52
Rot. Bonds7

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

4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136955994) has the molecular formula C11H19IN4O and a molecular weight of 350.20 g/mol. Its IUPAC name is 4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136955994
Molecular FormulaC11H19IN4O
Molecular Weight350.20 g/mol
Exact Mass350.06
IUPAC Name4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC)CCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H19IN4O/c1-3-16(4-2)7-5-6-13-10-9(12)11(17)15-8-14-10/h8H,3-7H2,1-2H3,(H2,13,14,15,17)
InChIKeyHNKOYEZFPSOJHO-UHFFFAOYSA-N
XLogP1.52
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 51.52
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-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one (CID 136955994) is 4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one is CCN(CC)CCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HNKOYEZFPSOJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IN4O/c1-3-16(4-2)7-5-6-13-10-9(12)11(17)15-8-14-10/h8H,3-7H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one?
4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 350.20 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136955994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).