4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one

C10H13BrIN3O — CID 136827329

IUPAC4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCBr)C2CCC2)c1I
InChIInChI=1S/C10H13BrIN3O/c11-4-5-15(7-2-1-3-7)9-8(12)10(16)14-6-13-9/h6-7H,1-5H2,(H,13,14,16)
InChIKeyVWGFDXUZSAFIOB-UHFFFAOYSA-N
MW398.04 g/mol
LogP2.13
Rot. Bonds4

About 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136827329) has the molecular formula C10H13BrIN3O and a molecular weight of 398.04 g/mol. Its IUPAC name is 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136827329
Molecular FormulaC10H13BrIN3O
Molecular Weight398.04 g/mol
Exact Mass396.93
IUPAC Name4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCBr)C2CCC2)c1I
InChIInChI=1S/C10H13BrIN3O/c11-4-5-15(7-2-1-3-7)9-8(12)10(16)14-6-13-9/h6-7H,1-5H2,(H,13,14,16)
InChIKeyVWGFDXUZSAFIOB-UHFFFAOYSA-N
XLogP2.13
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.04
LogP ≤ 52.13
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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Related Compounds

4-[3-bromopropyl(cyclobutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136827321
5-bromo-4-[3-bromopropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827322
4-[3-bromopropyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827323
4-[3-chloropropyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827326
4-[2-bromoethyl(cyclobutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136827327
5-bromo-4-[2-bromoethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827328
4-[2-chloroethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827332
4-[3-aminopropyl(cyclobutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136827335
4-[3-aminopropyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827342
4-[2-aminoethyl(cyclobutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136827345
4-[2-aminoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827350
4-[5-bromopentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829847

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136827329) is 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCBr)C2CCC2)c1I.
What is the InChIKey of 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VWGFDXUZSAFIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrIN3O/c11-4-5-15(7-2-1-3-7)9-8(12)10(16)14-6-13-9/h6-7H,1-5H2,(H,13,14,16).
What are the key properties of 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 398.04 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromoethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136827329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).