2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid

C14H13ClN2O2S — CID 66148532

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(CSc2cccc(Cl)c2)ncc1C(=O)O
InChIInChI=1S/C14H13ClN2O2S/c1-2-12-11(14(18)19)7-16-13(17-12)8-20-10-5-3-4-9(15)6-10/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyZXRAYQMLBYRNLN-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.68
Rot. Bonds5

About 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid

2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid (PubChem CID 66148532) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
PubChem CID66148532
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(CSc2cccc(Cl)c2)ncc1C(=O)O
InChIInChI=1S/C14H13ClN2O2S/c1-2-12-11(14(18)19)7-16-13(17-12)8-20-10-5-3-4-9(15)6-10/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyZXRAYQMLBYRNLN-UHFFFAOYSA-N
XLogP3.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66154290
[2-[(3-chlorophenyl)sulfanylmethyl]-5-methylpyrimidin-4-yl]methanol
CID 114245024
4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66098245
4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine
CID 66292997
[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methanol
CID 66148333
2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid
CID 66158657
2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
CID 63022823
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-N-methylpyrimidin-4-amine
CID 66301009
(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 103431990
2-[(3-chlorophenyl)sulfanylmethyl]-4-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740778
1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 66147101
2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66098244

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid (CID 66148532) is 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid is CCc1nc(CSc2cccc(Cl)c2)ncc1C(=O)O.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid?
The InChIKey is ZXRAYQMLBYRNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-2-12-11(14(18)19)7-16-13(17-12)8-20-10-5-3-4-9(15)6-10/h3-7H,2,8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid?
2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid has a molecular weight of 308.79 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 66148532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).