butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate

C10H13BrN2O2S — CID 123187615

IUPACbutan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCCC(C)OC(=O)c1nc(SC)ncc1Br
InChIInChI=1S/C10H13BrN2O2S/c1-4-6(2)15-9(14)8-7(11)5-12-10(13-8)16-3/h5-6H,4H2,1-3H3
InChIKeyOKUCWOKXWXTIFO-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.92
Rot. Bonds4

About butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate

butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 123187615) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID123187615
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Namebutan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCCC(C)OC(=O)c1nc(SC)ncc1Br
InChIInChI=1S/C10H13BrN2O2S/c1-4-6(2)15-9(14)8-7(11)5-12-10(13-8)16-3/h5-6H,4H2,1-3H3
InChIKeyOKUCWOKXWXTIFO-UHFFFAOYSA-N
XLogP2.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 17014134
5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
CID 17014128
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)ethanamine
CID 130153690
5-bromo-4-fluoro-2-methylsulfanylpyrimidine
CID 167727810
methyl 5-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 22386205
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
5-bromo-N-methyl-2-methylsulfanyl-N-pentan-3-ylpyrimidin-4-amine
CID 142925662
butan-2-yl pyrimidine-5-carboxylate
CID 159134855
N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide
CID 162376752
(R)-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-methoxymethanol
CID 134558853
(5-bromo-2-methylsulfanylpyrimidin-4-yl)oxyphosphane
CID 71229136
5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065723

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate (CID 123187615) is butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate is CCC(C)OC(=O)c1nc(SC)ncc1Br.
What is the InChIKey of butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is OKUCWOKXWXTIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-4-6(2)15-9(14)8-7(11)5-12-10(13-8)16-3/h5-6H,4H2,1-3H3.
What are the key properties of butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate?
butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 305.20 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 123187615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).