4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one

C13H20IN3O2 — CID 136957035

IUPAC4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(CC)CC(Nc2nc[nH]c(=O)c2I)CCO1
InChIInChI=1S/C13H20IN3O2/c1-3-13(4-2)7-9(5-6-19-13)17-11-10(14)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyDJIDFLMUNKKCEF-UHFFFAOYSA-N
MW377.23 g/mol
LogP2.52
Rot. Bonds4

About 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957035) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957035
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Name4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(CC)CC(Nc2nc[nH]c(=O)c2I)CCO1
InChIInChI=1S/C13H20IN3O2/c1-3-13(4-2)7-9(5-6-19-13)17-11-10(14)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyDJIDFLMUNKKCEF-UHFFFAOYSA-N
XLogP2.52
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754599
5-iodo-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136857177
5-bromo-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136957033
4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136957034
4-[(2,2-diethyloxan-4-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136957036
5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136957037
5-amino-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136976685
5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136976687
5-amino-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136976691
5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136976693
4-[(2,2-diethyloxan-4-yl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136976695
5-iodo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 137005005

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136957035) is 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one is CCC1(CC)CC(Nc2nc[nH]c(=O)c2I)CCO1.
What is the InChIKey of 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DJIDFLMUNKKCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O2/c1-3-13(4-2)7-9(5-6-19-13)17-11-10(14)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 377.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-diethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).