2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid

C13H11BrN2O2S — CID 66054935

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(CSc2ccc(Br)cc2)ncc1C(=O)O
InChIInChI=1S/C13H11BrN2O2S/c1-8-11(13(17)18)6-15-12(16-8)7-19-10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,17,18)
InChIKeyIWAAGOWERLYQER-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.54
Rot. Bonds4

About 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid

2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 66054935) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID66054935
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(CSc2ccc(Br)cc2)ncc1C(=O)O
InChIInChI=1S/C13H11BrN2O2S/c1-8-11(13(17)18)6-15-12(16-8)7-19-10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,17,18)
InChIKeyIWAAGOWERLYQER-UHFFFAOYSA-N
XLogP3.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid (CID 66054935) is 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(CSc2ccc(Br)cc2)ncc1C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is IWAAGOWERLYQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-8-11(13(17)18)6-15-12(16-8)7-19-10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid?
2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 339.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 66054935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).