2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid

C7H6ClF2N3O2 — CID 130835444

IUPAC2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(NCC(F)F)nc(Cl)n1
InChIInChI=1S/C7H6ClF2N3O2/c8-7-12-3(6(14)15)1-5(13-7)11-2-4(9)10/h1,4H,2H2,(H,14,15)(H,11,12,13)
InChIKeyXFLRFUMDZFHLGT-UHFFFAOYSA-N
MW237.59 g/mol
LogP1.51
Rot. Bonds4

About 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid

2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid (PubChem CID 130835444) has the molecular formula C7H6ClF2N3O2 and a molecular weight of 237.59 g/mol. Its IUPAC name is 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid
PubChem CID130835444
Molecular FormulaC7H6ClF2N3O2
Molecular Weight237.59 g/mol
Exact Mass237.01
IUPAC Name2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(NCC(F)F)nc(Cl)n1
InChIInChI=1S/C7H6ClF2N3O2/c8-7-12-3(6(14)15)1-5(13-7)11-2-4(9)10/h1,4H,2H2,(H,14,15)(H,11,12,13)
InChIKeyXFLRFUMDZFHLGT-UHFFFAOYSA-N
XLogP1.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.59
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid (CID 130835444) is 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid is O=C(O)c1cc(NCC(F)F)nc(Cl)n1.
What is the InChIKey of 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid?
The InChIKey is XFLRFUMDZFHLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF2N3O2/c8-7-12-3(6(14)15)1-5(13-7)11-2-4(9)10/h1,4H,2H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid?
2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid has a molecular weight of 237.59 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,2-difluoroethylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 130835444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).