2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol

C13H15BrN2OS — CID 116896380

IUPAC2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol
SMILESCCC(CO)c1nc(C)cc(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H15BrN2OS/c1-3-9(6-17)13-15-8(2)4-11(16-13)12-5-10(14)7-18-12/h4-5,7,9,17H,3,6H2,1-2H3
InChIKeyQVFQNBMPTNNUOG-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.76
Rot. Bonds4

About 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol

2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol (PubChem CID 116896380) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol
PubChem CID116896380
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol
SMILESCCC(CO)c1nc(C)cc(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H15BrN2OS/c1-3-9(6-17)13-15-8(2)4-11(16-13)12-5-10(14)7-18-12/h4-5,7,9,17H,3,6H2,1-2H3
InChIKeyQVFQNBMPTNNUOG-UHFFFAOYSA-N
XLogP3.76
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)butan-1-ol
CID 116896390
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine
CID 116903422
2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-methylbutan-1-ol
CID 116967341
[6-(4-bromothiophen-2-yl)-2-methylpyrimidin-4-yl]methanamine
CID 116857651
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-ol
CID 116967248
2-(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)butan-1-amine
CID 116896429
2-(2-methyl-1,3-thiazol-4-yl)butan-1-ol
CID 116891275
4-bromo-2-pentan-3-ylthiophene
CID 82390181
4-(4-bromothiophen-2-yl)-6-methyl-1H-pyrimidin-2-one
CID 116894775
(2R)-2-(4-bromophenyl)butan-1-ol
CID 59315157
3-(4-bromothiophen-2-yl)-5-methyl-1H-pyrazole
CID 116856607
6-(4-bromothiophen-2-yl)-2-propylpyridine-3-carboxylic acid
CID 107355263

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol?
The IUPAC name of 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol (CID 116896380) is 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol.
What is the SMILES notation for 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol?
The canonical SMILES for 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol is CCC(CO)c1nc(C)cc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol?
The InChIKey is QVFQNBMPTNNUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-3-9(6-17)13-15-8(2)4-11(16-13)12-5-10(14)7-18-12/h4-5,7,9,17H,3,6H2,1-2H3.
What are the key properties of 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol?
2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol has a molecular weight of 327.25 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]butan-1-ol is sourced from PubChem (CID 116896380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).