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

C13H11Br2IN2OS — CID 136683130

IUPAC4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(Br)c(Br)s2)nc(C2CCCC2)c1I
InChIInChI=1S/C13H11Br2IN2OS/c14-7-5-8(20-11(7)15)12-17-10(6-3-1-2-4-6)9(16)13(19)18-12/h5-6H,1-4H2,(H,17,18,19)
InChIKeySFGBKYAEGPAKMJ-UHFFFAOYSA-N
MW530.02 g/mol
LogP5.29
Rot. Bonds2

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

4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136683130) has the molecular formula C13H11Br2IN2OS and a molecular weight of 530.02 g/mol. Its IUPAC name is 4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136683130
Molecular FormulaC13H11Br2IN2OS
Molecular Weight530.02 g/mol
Exact Mass527.80
IUPAC Name4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cc(Br)c(Br)s2)nc(C2CCCC2)c1I
InChIInChI=1S/C13H11Br2IN2OS/c14-7-5-8(20-11(7)15)12-17-10(6-3-1-2-4-6)9(16)13(19)18-12/h5-6H,1-4H2,(H,17,18,19)
InChIKeySFGBKYAEGPAKMJ-UHFFFAOYSA-N
XLogP5.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 55.29
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-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729880
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-pyridin-4-yl-1H-pyrimidin-6-one
CID 136729854
4-cyclopentyl-5-iodo-2-(2-methylpyrazol-3-yl)-1H-pyrimidin-6-one
CID 137005328
4-cyclopentyl-5-iodo-2-(2-methylphenyl)-1H-pyrimidin-6-one
CID 136729850
2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136999478
4-cyclopentyl-2-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136729802
2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one
CID 136683089
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
4-cyclopropyl-5-iodo-2-(2-methylpyrazol-3-yl)-1H-pyrimidin-6-one
CID 137005324

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one (CID 136683130) is 4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2cc(Br)c(Br)s2)nc(C2CCCC2)c1I.
What is the InChIKey of 4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is SFGBKYAEGPAKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2IN2OS/c14-7-5-8(20-11(7)15)12-17-10(6-3-1-2-4-6)9(16)13(19)18-12/h5-6H,1-4H2,(H,17,18,19).
What are the key properties of 4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one?
4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 530.02 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-(4,5-dibromothiophen-2-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136683130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).