2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine

C12H11BrClIN2S — CID 113298184

IUPAC2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine
SMILESCC(C)Cc1nc(-c2sccc2Br)nc(Cl)c1I
InChIInChI=1S/C12H11BrClIN2S/c1-6(2)5-8-9(15)11(14)17-12(16-8)10-7(13)3-4-18-10/h3-4,6H,5H2,1-2H3
InChIKeyFTIPKALNQHMRTQ-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.42
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine

2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine (PubChem CID 113298184) has the molecular formula C12H11BrClIN2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine
PubChem CID113298184
Molecular FormulaC12H11BrClIN2S
Molecular Weight457.56 g/mol
Exact Mass455.86
IUPAC Name2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine
SMILESCC(C)Cc1nc(-c2sccc2Br)nc(Cl)c1I
InChIInChI=1S/C12H11BrClIN2S/c1-6(2)5-8-9(15)11(14)17-12(16-8)10-7(13)3-4-18-10/h3-4,6H,5H2,1-2H3
InChIKeyFTIPKALNQHMRTQ-UHFFFAOYSA-N
XLogP5.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromothiophen-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine
CID 115381240
2-(3-bromo-4-chlorophenyl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine
CID 115565778
4-chloro-2-(4,5-dibromothiophen-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine
CID 102842723
2-(2-bromo-3,4-difluorophenyl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine
CID 107537899
5-bromo-2-(3-bromothiophen-2-yl)-6-(2-methylpropyl)-N-propylpyrimidin-4-amine
CID 115381241
2-(3-bromothiophen-2-yl)-4-chloro-6-ethylpyrimidine
CID 115380801
2-(3-bromothiophen-2-yl)-6-(2-methylpropyl)-N-propylpyrimidin-4-amine
CID 115381242
2-(3-bromothiophen-2-yl)-4-chloro-6-methylpyrimidine
CID 115380799
2-(3-bromothiophen-2-yl)-4,6-dichloro-5-(3-fluorophenyl)pyrimidine
CID 115380846
2-(3-bromothiophen-2-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 115380805
2-(3-bromothiophen-2-yl)-6-ethyl-5-methylpyrimidin-4-amine
CID 115381177
2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 115381221

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine (CID 113298184) is 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine is CC(C)Cc1nc(-c2sccc2Br)nc(Cl)c1I.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine?
The InChIKey is FTIPKALNQHMRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClIN2S/c1-6(2)5-8-9(15)11(14)17-12(16-8)10-7(13)3-4-18-10/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine?
2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine has a molecular weight of 457.56 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine is sourced from PubChem (CID 113298184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).