2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one

C15H13BrFIN2O — CID 136729890

IUPAC2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(F)c(Br)c2)nc(C2CCCC2)c1I
InChIInChI=1S/C15H13BrFIN2O/c16-10-7-9(5-6-11(10)17)14-19-13(8-3-1-2-4-8)12(18)15(21)20-14/h5-8H,1-4H2,(H,19,20,21)
InChIKeyVBGRJQLKLAERFM-UHFFFAOYSA-N
MW463.09 g/mol
LogP4.60
Rot. Bonds2

About 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one

2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 136729890) has the molecular formula C15H13BrFIN2O and a molecular weight of 463.09 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
PubChem CID136729890
Molecular FormulaC15H13BrFIN2O
Molecular Weight463.09 g/mol
Exact Mass461.92
IUPAC Name2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(F)c(Br)c2)nc(C2CCCC2)c1I
InChIInChI=1S/C15H13BrFIN2O/c16-10-7-9(5-6-11(10)17)14-19-13(8-3-1-2-4-8)12(18)15(21)20-14/h5-8H,1-4H2,(H,19,20,21)
InChIKeyVBGRJQLKLAERFM-UHFFFAOYSA-N
XLogP4.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.09
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-chlorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729773
5-bromo-2-(4-bromo-3-fluorophenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136730044
5-bromo-4-cyclopentyl-2-(3-fluoro-4-hydroxyphenyl)-1H-pyrimidin-6-one
CID 136813651
4-cyclopentyl-5-iodo-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136729854
2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136920021
4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one
CID 136683130
5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482201
5-bromo-2-(4-bromo-3-methylphenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136730042
2-(3-chloro-5-fluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 137003528
5-bromo-4-cyclopentyl-2-(3,4-dichlorophenyl)-1H-pyrimidin-6-one
CID 136729711
2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729880
5-bromo-4-cyclopropyl-2-(3-fluoro-4-hydroxyphenyl)-1H-pyrimidin-6-one
CID 136813643

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one (CID 136729890) is 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccc(F)c(Br)c2)nc(C2CCCC2)c1I.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VBGRJQLKLAERFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFIN2O/c16-10-7-9(5-6-11(10)17)14-19-13(8-3-1-2-4-8)12(18)15(21)20-14/h5-8H,1-4H2,(H,19,20,21).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 463.09 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136729890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).