4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid

C8H6F5N3O2 — CID 90093245

IUPAC4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1NC(F)C(F)(F)C(F)F
InChIInChI=1S/C8H6F5N3O2/c9-6(10)8(12,13)7(11)16-4-3(5(17)18)1-14-2-15-4/h1-2,6-7H,(H,17,18)(H,14,15,16)
InChIKeyUQORMCXVSHVFCE-UHFFFAOYSA-N
MW271.15 g/mol
LogP1.78
Rot. Bonds5

About 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid

4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid (PubChem CID 90093245) has the molecular formula C8H6F5N3O2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid
PubChem CID90093245
Molecular FormulaC8H6F5N3O2
Molecular Weight271.15 g/mol
Exact Mass271.04
IUPAC Name4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1NC(F)C(F)(F)C(F)F
InChIInChI=1S/C8H6F5N3O2/c9-6(10)8(12,13)7(11)16-4-3(5(17)18)1-14-2-15-4/h1-2,6-7H,(H,17,18)(H,14,15,16)
InChIKeyUQORMCXVSHVFCE-UHFFFAOYSA-N
XLogP1.78
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid (CID 90093245) is 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1NC(F)C(F)(F)C(F)F.
What is the InChIKey of 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid?
The InChIKey is UQORMCXVSHVFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F5N3O2/c9-6(10)8(12,13)7(11)16-4-3(5(17)18)1-14-2-15-4/h1-2,6-7H,(H,17,18)(H,14,15,16).
What are the key properties of 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid?
4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid has a molecular weight of 271.15 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,2,3,3-pentafluoropropylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90093245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).