4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine

C11H15BrIN3 — CID 80679066

IUPAC4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine
SMILESBrCCC1CCCN(c2ncncc2I)C1
InChIInChI=1S/C11H15BrIN3/c12-4-3-9-2-1-5-16(7-9)11-10(13)6-14-8-15-11/h6,8-9H,1-5,7H2
InChIKeyGNXRNUGAFJJTOZ-UHFFFAOYSA-N
MW396.07 g/mol
LogP3.08
Rot. Bonds3

About 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine

4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine (PubChem CID 80679066) has the molecular formula C11H15BrIN3 and a molecular weight of 396.07 g/mol. Its IUPAC name is 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine.

Molecular Properties

Compound Name4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine
PubChem CID80679066
Molecular FormulaC11H15BrIN3
Molecular Weight396.07 g/mol
Exact Mass394.95
IUPAC Name4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine
SMILESBrCCC1CCCN(c2ncncc2I)C1
InChIInChI=1S/C11H15BrIN3/c12-4-3-9-2-1-5-16(7-9)11-10(13)6-14-8-15-11/h6,8-9H,1-5,7H2
InChIKeyGNXRNUGAFJJTOZ-UHFFFAOYSA-N
XLogP3.08
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.07
LogP ≤ 53.08
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

N-[[1-(5-iodopyrimidin-4-yl)piperidin-3-yl]methyl]propan-2-amine
CID 66340622
5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine
CID 66320965
2-[1-(5-chloropyrimidin-4-yl)piperidin-3-yl]ethanol
CID 105370226
2-[3-(2-bromoethyl)piperidin-1-yl]pyrimidine
CID 80679402
2-(5-iodopyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863184
7-(5-iodopyrimidin-4-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095260
1-[1-(5-iodopyrimidin-4-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553204
2-[1-(5-iodopyrimidin-4-yl)piperidin-4-yl]-N-methylethanamine
CID 66321092
2-[3-(2-bromoethyl)piperidin-1-yl]-5-chloropyridine
CID 80679523
N-[[1-(5-iodopyrimidin-4-yl)piperidin-4-yl]methyl]propan-2-amine
CID 66319770
3-(2-bromoethyl)-1-(1-methylimidazol-2-yl)piperidine
CID 80680560
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137012742

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine?
The IUPAC name of 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine (CID 80679066) is 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine.
What is the SMILES notation for 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine?
The canonical SMILES for 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine is BrCCC1CCCN(c2ncncc2I)C1.
What is the InChIKey of 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine?
The InChIKey is GNXRNUGAFJJTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrIN3/c12-4-3-9-2-1-5-16(7-9)11-10(13)6-14-8-15-11/h6,8-9H,1-5,7H2.
What are the key properties of 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine?
4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine has a molecular weight of 396.07 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromoethyl)piperidin-1-yl]-5-iodopyrimidine is sourced from PubChem (CID 80679066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).