2-chloro-5-methoxypyrimidine-4-carboxylic acid

C6H5ClN2O3 — CID 130290275

IUPAC2-chloro-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1cnc(Cl)nc1C(=O)O
InChIInChI=1S/C6H5ClN2O3/c1-12-3-2-8-6(7)9-4(3)5(10)11/h2H,1H3,(H,10,11)
InChIKeyBOHUJVIRMMTWGG-UHFFFAOYSA-N
MW188.57 g/mol
LogP0.84
Rot. Bonds2

About 2-chloro-5-methoxypyrimidine-4-carboxylic acid

2-chloro-5-methoxypyrimidine-4-carboxylic acid (PubChem CID 130290275) has the molecular formula C6H5ClN2O3 and a molecular weight of 188.57 g/mol. Its IUPAC name is 2-chloro-5-methoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-methoxypyrimidine-4-carboxylic acid
PubChem CID130290275
Molecular FormulaC6H5ClN2O3
Molecular Weight188.57 g/mol
Exact Mass188.00
IUPAC Name2-chloro-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1cnc(Cl)nc1C(=O)O
InChIInChI=1S/C6H5ClN2O3/c1-12-3-2-8-6(7)9-4(3)5(10)11/h2H,1H3,(H,10,11)
InChIKeyBOHUJVIRMMTWGG-UHFFFAOYSA-N
XLogP0.84
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.57
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxypyrimidine-4-carboxylic acid?
The IUPAC name of 2-chloro-5-methoxypyrimidine-4-carboxylic acid (CID 130290275) is 2-chloro-5-methoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-5-methoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 2-chloro-5-methoxypyrimidine-4-carboxylic acid is COc1cnc(Cl)nc1C(=O)O.
What is the InChIKey of 2-chloro-5-methoxypyrimidine-4-carboxylic acid?
The InChIKey is BOHUJVIRMMTWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3/c1-12-3-2-8-6(7)9-4(3)5(10)11/h2H,1H3,(H,10,11).
What are the key properties of 2-chloro-5-methoxypyrimidine-4-carboxylic acid?
2-chloro-5-methoxypyrimidine-4-carboxylic acid has a molecular weight of 188.57 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 130290275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).