2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one

C12H9BrIN3O — CID 136999478

IUPAC2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ncccc2Br)nc(C2CC2)c1I
InChIInChI=1S/C12H9BrIN3O/c13-7-2-1-5-15-10(7)11-16-9(6-3-4-6)8(14)12(18)17-11/h1-2,5-6H,3-4H2,(H,16,17,18)
InChIKeyXPIMNGSPJIGEEM-UHFFFAOYSA-N
MW418.03 g/mol
LogP3.08
Rot. Bonds2

About 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one

2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 136999478) has the molecular formula C12H9BrIN3O and a molecular weight of 418.03 g/mol. Its IUPAC name is 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
PubChem CID136999478
Molecular FormulaC12H9BrIN3O
Molecular Weight418.03 g/mol
Exact Mass416.90
IUPAC Name2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ncccc2Br)nc(C2CC2)c1I
InChIInChI=1S/C12H9BrIN3O/c13-7-2-1-5-15-10(7)11-16-9(6-3-4-6)8(14)12(18)17-11/h1-2,5-6H,3-4H2,(H,16,17,18)
InChIKeyXPIMNGSPJIGEEM-UHFFFAOYSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.03
LogP ≤ 53.08
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

2-(3-bromo-2-pyridinyl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764381
5-bromo-2-(3-bromo-2-pyridinyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136999475
5-bromo-2-(3-bromo-2-pyridinyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136715427
4-cyclopropyl-5-iodo-2-(2-methylpyrazol-3-yl)-1H-pyrimidin-6-one
CID 137005324
2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136920021
4-cyclopentyl-5-iodo-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136729854
2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729890
2-(3-bromo-4-chlorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729773
4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one
CID 136683130
4-cyclopentyl-5-iodo-2-(2-methylphenyl)-1H-pyrimidin-6-one
CID 136729850
2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729880
4-cyclopentyl-5-iodo-2-(2-methylpyrazol-3-yl)-1H-pyrimidin-6-one
CID 137005328

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one (CID 136999478) is 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2ncccc2Br)nc(C2CC2)c1I.
What is the InChIKey of 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XPIMNGSPJIGEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrIN3O/c13-7-2-1-5-15-10(7)11-16-9(6-3-4-6)8(14)12(18)17-11/h1-2,5-6H,3-4H2,(H,16,17,18).
What are the key properties of 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one?
2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 418.03 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136999478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).