4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid

C9H10F3N3O2 — CID 103250324

IUPAC4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCC(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)1-2-13-4-7-6(8(16)17)3-14-5-15-7/h3,5,13H,1-2,4H2,(H,16,17)
InChIKeyABDVCURWQUMYRA-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.22
Rot. Bonds5

About 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid

4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103250324) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103250324
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCC(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)1-2-13-4-7-6(8(16)17)3-14-5-15-7/h3,5,13H,1-2,4H2,(H,16,17)
InChIKeyABDVCURWQUMYRA-UHFFFAOYSA-N
XLogP1.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid (CID 103250324) is 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCCC(F)(F)F.
What is the InChIKey of 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is ABDVCURWQUMYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)1-2-13-4-7-6(8(16)17)3-14-5-15-7/h3,5,13H,1-2,4H2,(H,16,17).
What are the key properties of 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 249.19 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,3-trifluoropropylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103250324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).