2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid

C8H8F3N3O2 — CID 59354897

IUPAC2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCC(F)(F)F)nc1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)1-2-12-7-13-3-5(4-14-7)6(15)16/h3-4H,1-2H2,(H,15,16)(H,12,13,14)
InChIKeyALDVYYZARWUDAW-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.54
Rot. Bonds4

About 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid

2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid (PubChem CID 59354897) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid
PubChem CID59354897
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCC(F)(F)F)nc1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)1-2-12-7-13-3-5(4-14-7)6(15)16/h3-4H,1-2H2,(H,15,16)(H,12,13,14)
InChIKeyALDVYYZARWUDAW-UHFFFAOYSA-N
XLogP1.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid (CID 59354897) is 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NCCC(F)(F)F)nc1.
What is the InChIKey of 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid?
The InChIKey is ALDVYYZARWUDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)1-2-12-7-13-3-5(4-14-7)6(15)16/h3-4H,1-2H2,(H,15,16)(H,12,13,14).
What are the key properties of 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid?
2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid has a molecular weight of 235.16 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59354897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).