5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid

C9H12ClN3O2 — CID 2312493

IUPAC5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid
SMILESCCN(CC)c1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C9H12ClN3O2/c1-3-13(4-2)9-11-5-6(10)7(12-9)8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyNVKLOSGIRBPOMJ-UHFFFAOYSA-N
MW229.67 g/mol
LogP1.67
Rot. Bonds4

About 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid

5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid (PubChem CID 2312493) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid
PubChem CID2312493
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid
SMILESCCN(CC)c1ncc(Cl)c(C(=O)O)n1
InChIInChI=1S/C9H12ClN3O2/c1-3-13(4-2)9-11-5-6(10)7(12-9)8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyNVKLOSGIRBPOMJ-UHFFFAOYSA-N
XLogP1.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid (CID 2312493) is 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid is CCN(CC)c1ncc(Cl)c(C(=O)O)n1.
What is the InChIKey of 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid?
The InChIKey is NVKLOSGIRBPOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-3-13(4-2)9-11-5-6(10)7(12-9)8(14)15/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid?
5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid has a molecular weight of 229.67 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 2312493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).