4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C10H13BrIN3O — CID 137012742

IUPAC4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(CCBr)C2)c1I
InChIInChI=1S/C10H13BrIN3O/c11-3-1-7-2-4-15(5-7)9-8(12)10(16)14-6-13-9/h6-7H,1-5H2,(H,13,14,16)
InChIKeyNVKGEMCODGQCLK-UHFFFAOYSA-N
MW398.04 g/mol
LogP1.99
Rot. Bonds3

About 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137012742) has the molecular formula C10H13BrIN3O and a molecular weight of 398.04 g/mol. Its IUPAC name is 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID137012742
Molecular FormulaC10H13BrIN3O
Molecular Weight398.04 g/mol
Exact Mass396.93
IUPAC Name4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(CCBr)C2)c1I
InChIInChI=1S/C10H13BrIN3O/c11-3-1-7-2-4-15(5-7)9-8(12)10(16)14-6-13-9/h6-7H,1-5H2,(H,13,14,16)
InChIKeyNVKGEMCODGQCLK-UHFFFAOYSA-N
XLogP1.99
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.04
LogP ≤ 51.99
H-Bond Donors ≤ 51
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-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 137012742) is 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(CCBr)C2)c1I.
What is the InChIKey of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NVKGEMCODGQCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrIN3O/c11-3-1-7-2-4-15(5-7)9-8(12)10(16)14-6-13-9/h6-7H,1-5H2,(H,13,14,16).
What are the key properties of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 398.04 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137012742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).