2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid

C15H15BrN2O2S — CID 66054735

IUPAC2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
SMILESCc1nc(CSc2ccc(Br)cc2)nc(C)c1CC(=O)O
InChIInChI=1S/C15H15BrN2O2S/c1-9-13(7-15(19)20)10(2)18-14(17-9)8-21-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyLMAYKJJEKSUKRP-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.78
Rot. Bonds5

About 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid

2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid (PubChem CID 66054735) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
PubChem CID66054735
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
SMILESCc1nc(CSc2ccc(Br)cc2)nc(C)c1CC(=O)O
InChIInChI=1S/C15H15BrN2O2S/c1-9-13(7-15(19)20)10(2)18-14(17-9)8-21-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyLMAYKJJEKSUKRP-UHFFFAOYSA-N
XLogP3.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid
CID 66054935
methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate
CID 116647596
2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine
CID 66054946
2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145217
4-[(4-bromophenyl)sulfanylmethyl]-6-ethyl-1,3,5-triazin-2-amine
CID 66056926
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine
CID 66293237
5-bromo-3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-thiadiazole
CID 102618150
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine
CID 66300013
2-[2-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 61373629
2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61477421
2-[1-(5-bromo-2-methylphenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43806571
5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 106512229

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid (CID 66054735) is 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid is Cc1nc(CSc2ccc(Br)cc2)nc(C)c1CC(=O)O.
What is the InChIKey of 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid?
The InChIKey is LMAYKJJEKSUKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-9-13(7-15(19)20)10(2)18-14(17-9)8-21-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid?
2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid has a molecular weight of 367.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 66054735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).