5-chloro-2-methylpyrimidine-4-carboxylic acid

C6H5ClN2O2 — CID 676421

IUPAC5-chloro-2-methylpyrimidine-4-carboxylic acid
SMILESCc1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C6H5ClN2O2/c1-3-8-2-4(7)5(9-3)6(10)11/h2H,1H3,(H,10,11)
InChIKeyWKVFRUIYIXKKFO-UHFFFAOYSA-N
MW172.57 g/mol
LogP1.14
Rot. Bonds1

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

5-chloro-2-methylpyrimidine-4-carboxylic acid (PubChem CID 676421) has the molecular formula C6H5ClN2O2 and a molecular weight of 172.57 g/mol. Its IUPAC name is 5-chloro-2-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-methylpyrimidine-4-carboxylic acid
PubChem CID676421
Molecular FormulaC6H5ClN2O2
Molecular Weight172.57 g/mol
Exact Mass172.00
IUPAC Name5-chloro-2-methylpyrimidine-4-carboxylic acid
SMILESCc1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C6H5ClN2O2/c1-3-8-2-4(7)5(9-3)6(10)11/h2H,1H3,(H,10,11)
InChIKeyWKVFRUIYIXKKFO-UHFFFAOYSA-N
XLogP1.14
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
CID 725711
4-Pyrimidinecarboxylic acid
CID 169306
5-Chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 2312491
5-Chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid
CID 2325055
5-Chloropyrimidine-4-carboxylic acid
CID 20029396
5-Chloro-2-methanesulfonylpyrimidine-4-carboxylic acid
CID 1241459
5-Chloro-2-(4-morpholinyl)-4-pyrimidinecarboxylic acid
CID 2324915
2-Methyl-4-pyrimidinecarboxylic acid
CID 18676097
2-Aminopyrimidine-4-carboxylic acid
CID 247194
5-Bromo-2-methylpyrimidine-4-carboxylic acid
CID 256210
2-[Butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid
CID 2312489
2-Chloropyrimidine-4-carboxylic acid
CID 22135751

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-methylpyrimidine-4-carboxylic acid (CID 676421) is 5-chloro-2-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-methylpyrimidine-4-carboxylic acid is Cc1ncc(Cl)c(C(=O)O)n1.
What is the InChIKey of 5-chloro-2-methylpyrimidine-4-carboxylic acid?
The InChIKey is WKVFRUIYIXKKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2/c1-3-8-2-4(7)5(9-3)6(10)11/h2H,1H3,(H,10,11).
What are the key properties of 5-chloro-2-methylpyrimidine-4-carboxylic acid?
5-chloro-2-methylpyrimidine-4-carboxylic acid has a molecular weight of 172.57 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 676421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).