4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

C12H18IN3O — CID 136957782

IUPAC4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(C)CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H18IN3O/c1-3-12(2)4-6-16(7-5-12)10-9(13)11(17)15-8-14-10/h8H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyBTFUIYUZPFWLCU-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.39
Rot. Bonds2

About 4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957782) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136957782
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(C)CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H18IN3O/c1-3-12(2)4-6-16(7-5-12)10-9(13)11(17)15-8-14-10/h8H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyBTFUIYUZPFWLCU-UHFFFAOYSA-N
XLogP2.39
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.39
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-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136957782) is 4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is CCC1(C)CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BTFUIYUZPFWLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-3-12(2)4-6-16(7-5-12)10-9(13)11(17)15-8-14-10/h8H,3-7H2,1-2H3,(H,14,15,17).
What are the key properties of 4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 347.20 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).