5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one

C12H18IN3O — CID 136971668

IUPAC5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1CC(C)C(C)N(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN3O/c1-7-4-8(2)9(3)16(5-7)11-10(13)12(17)15-6-14-11/h6-9H,4-5H2,1-3H3,(H,14,15,17)
InChIKeySHYBYWWHVXBLDV-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.25
Rot. Bonds1

About 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one

5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136971668) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136971668
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1CC(C)C(C)N(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN3O/c1-7-4-8(2)9(3)16(5-7)11-10(13)12(17)15-6-14-11/h6-9H,4-5H2,1-3H3,(H,14,15,17)
InChIKeySHYBYWWHVXBLDV-UHFFFAOYSA-N
XLogP2.25
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758195
4-(3-amino-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136978258
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
CID 137008213
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137010515
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136971525
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136971343
5-iodo-4-[2-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136979010
5-iodo-4-(3-propan-2-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136958087
4-[2-(aminomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136977760
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137012742
4-(3-hydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957758
5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 136971668) is 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one is CC1CC(C)C(C)N(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is SHYBYWWHVXBLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-7-4-8(2)9(3)16(5-7)11-10(13)12(17)15-6-14-11/h6-9H,4-5H2,1-3H3,(H,14,15,17).
What are the key properties of 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one?
5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 347.20 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2,3,5-trimethylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).