(4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone

C13H18IN3O — CID 167226848

IUPAC(4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone
SMILESCC1CN(C(=O)c2ccncn2)CC(C)C1(C)I
InChIInChI=1S/C13H18IN3O/c1-9-6-17(7-10(2)13(9,3)14)12(18)11-4-5-15-8-16-11/h4-5,8-10H,6-7H2,1-3H3
InChIKeySXNKFLZEIRGXCB-UHFFFAOYSA-N
MW359.21 g/mol
LogP2.40
Rot. Bonds1

About (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone

(4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone (PubChem CID 167226848) has the molecular formula C13H18IN3O and a molecular weight of 359.21 g/mol. Its IUPAC name is (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name(4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone
PubChem CID167226848
Molecular FormulaC13H18IN3O
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name(4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone
SMILESCC1CN(C(=O)c2ccncn2)CC(C)C1(C)I
InChIInChI=1S/C13H18IN3O/c1-9-6-17(7-10(2)13(9,3)14)12(18)11-4-5-15-8-16-11/h4-5,8-10H,6-7H2,1-3H3
InChIKeySXNKFLZEIRGXCB-UHFFFAOYSA-N
XLogP2.40
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone?
The IUPAC name of (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone (CID 167226848) is (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone.
What is the SMILES notation for (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone?
The canonical SMILES for (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone is CC1CN(C(=O)c2ccncn2)CC(C)C1(C)I.
What is the InChIKey of (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone?
The InChIKey is SXNKFLZEIRGXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O/c1-9-6-17(7-10(2)13(9,3)14)12(18)11-4-5-15-8-16-11/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone?
(4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone has a molecular weight of 359.21 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone is sourced from PubChem (CID 167226848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).