4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

C13H20IN3O — CID 136957812

IUPAC4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(CC)CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H20IN3O/c1-3-13(4-2)5-7-17(8-6-13)11-10(14)12(18)16-9-15-11/h9H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyQLDPVSTVGXVCQX-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.78
Rot. Bonds3

About 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957812) has the molecular formula C13H20IN3O and a molecular weight of 361.23 g/mol. Its IUPAC name is 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136957812
Molecular FormulaC13H20IN3O
Molecular Weight361.23 g/mol
Exact Mass361.07
IUPAC Name4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(CC)CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H20IN3O/c1-3-13(4-2)5-7-17(8-6-13)11-10(14)12(18)16-9-15-11/h9H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyQLDPVSTVGXVCQX-UHFFFAOYSA-N
XLogP2.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136957812) is 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is CCC1(CC)CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is QLDPVSTVGXVCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O/c1-3-13(4-2)5-7-17(8-6-13)11-10(14)12(18)16-9-15-11/h9H,3-8H2,1-2H3,(H,15,16,18).
What are the key properties of 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 361.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-diethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).