2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one

C13H12BrIN2OS — CID 136729880

IUPAC2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(Br)cs2)nc(C2CCCC2)c1I
InChIInChI=1S/C13H12BrIN2OS/c14-8-5-9(19-6-8)12-16-11(7-3-1-2-4-7)10(15)13(18)17-12/h5-7H,1-4H2,(H,16,17,18)
InChIKeyDSSSZILKXUSGNB-UHFFFAOYSA-N
MW451.13 g/mol
LogP4.52
Rot. Bonds2

About 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one

2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 136729880) has the molecular formula C13H12BrIN2OS and a molecular weight of 451.13 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
PubChem CID136729880
Molecular FormulaC13H12BrIN2OS
Molecular Weight451.13 g/mol
Exact Mass449.89
IUPAC Name2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(Br)cs2)nc(C2CCCC2)c1I
InChIInChI=1S/C13H12BrIN2OS/c14-8-5-9(19-6-8)12-16-11(7-3-1-2-4-7)10(15)13(18)17-12/h5-7H,1-4H2,(H,16,17,18)
InChIKeyDSSSZILKXUSGNB-UHFFFAOYSA-N
XLogP4.52
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.13
LogP ≤ 54.52
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

4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one
CID 136683130
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-5-iodo-2-(2-methylphenyl)-1H-pyrimidin-6-one
CID 136729850
4-cyclopentyl-5-iodo-2-(2-methylpyrazol-3-yl)-1H-pyrimidin-6-one
CID 137005328
4-cyclopentyl-2-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136729802
5-bromo-2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one
CID 66315118
2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136999478
5-bromo-4-cyclopentyl-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136729697
2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136920021
2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729885

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one (CID 136729880) is 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2cc(Br)cs2)nc(C2CCCC2)c1I.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DSSSZILKXUSGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2OS/c14-8-5-9(19-6-8)12-16-11(7-3-1-2-4-7)10(15)13(18)17-12/h5-7H,1-4H2,(H,16,17,18).
What are the key properties of 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 451.13 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136729880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).