2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid

C15H13BrN2O2S — CID 66158657

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CSc2cccc(Br)c2)nc1C1CC1
InChIInChI=1S/C15H13BrN2O2S/c16-10-2-1-3-11(6-10)21-8-13-17-7-12(15(19)20)14(18-13)9-4-5-9/h1-3,6-7,9H,4-5,8H2,(H,19,20)
InChIKeyZJLWLLAHYMJPKG-UHFFFAOYSA-N
MW365.25 g/mol
LogP4.11
Rot. Bonds5

About 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid

2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid (PubChem CID 66158657) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid
PubChem CID66158657
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CSc2cccc(Br)c2)nc1C1CC1
InChIInChI=1S/C15H13BrN2O2S/c16-10-2-1-3-11(6-10)21-8-13-17-7-12(15(19)20)14(18-13)9-4-5-9/h1-3,6-7,9H,4-5,8H2,(H,19,20)
InChIKeyZJLWLLAHYMJPKG-UHFFFAOYSA-N
XLogP4.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid (CID 66158657) is 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(CSc2cccc(Br)c2)nc1C1CC1.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid?
The InChIKey is ZJLWLLAHYMJPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c16-10-2-1-3-11(6-10)21-8-13-17-7-12(15(19)20)14(18-13)9-4-5-9/h1-3,6-7,9H,4-5,8H2,(H,19,20).
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid?
2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid has a molecular weight of 365.25 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 66158657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).