(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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Related Compounds

1-(pyrimidine-4-carbonyl)piperidin-4-one
CID 130934366
[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-4-ylmethanone
CID 124782928
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrimidin-4-ylmethanone
CID 172658322
[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 110114980
[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone
CID 121261823
[4-(5-chloro-1,3-thiazol-2-yl)-4-methylpiperidin-1-yl]-pyrimidin-4-ylmethanone
CID 110114517
[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone
CID 110125072
[(3aR,4R,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone
CID 110138887
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-pyrimidin-4-ylmethanone
CID 110146581
N-(3-methylazetidin-3-yl)pyrimidine-4-carboxamide
CID 131196705
N-[[(3aS,6aR)-5-(pyrimidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 97420566
[7-(diethylaminomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-pyrimidin-4-ylmethanone
CID 133140812

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).