2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid

C7H7ClN2O4 — CID 170646837

IUPAC2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid
SMILESCOc1nc(Cl)nc(C(=O)O)c1OC
InChIInChI=1S/C7H7ClN2O4/c1-13-4-3(6(11)12)9-7(8)10-5(4)14-2/h1-2H3,(H,11,12)
InChIKeyJIKCYSMFAXDIHA-UHFFFAOYSA-N
MW218.60 g/mol
LogP0.85
Rot. Bonds3

About 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid

2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid (PubChem CID 170646837) has the molecular formula C7H7ClN2O4 and a molecular weight of 218.60 g/mol. Its IUPAC name is 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid
PubChem CID170646837
Molecular FormulaC7H7ClN2O4
Molecular Weight218.60 g/mol
Exact Mass218.01
IUPAC Name2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid
SMILESCOc1nc(Cl)nc(C(=O)O)c1OC
InChIInChI=1S/C7H7ClN2O4/c1-13-4-3(6(11)12)9-7(8)10-5(4)14-2/h1-2H3,(H,11,12)
InChIKeyJIKCYSMFAXDIHA-UHFFFAOYSA-N
XLogP0.85
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.60
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid?
The IUPAC name of 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid (CID 170646837) is 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid is COc1nc(Cl)nc(C(=O)O)c1OC.
What is the InChIKey of 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid?
The InChIKey is JIKCYSMFAXDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O4/c1-13-4-3(6(11)12)9-7(8)10-5(4)14-2/h1-2H3,(H,11,12).
What are the key properties of 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid?
2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid has a molecular weight of 218.60 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6-dimethoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 170646837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).