4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid

C8H9F2N3O2 — CID 103260408

IUPAC4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC(F)F
InChIInChI=1S/C8H9F2N3O2/c9-7(10)3-11-2-6-5(8(14)15)1-12-4-13-6/h1,4,7,11H,2-3H2,(H,14,15)
InChIKeyUMWBIMSBJYINNR-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.53
Rot. Bonds5

About 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid

4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103260408) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103260408
Molecular FormulaC8H9F2N3O2
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Name4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC(F)F
InChIInChI=1S/C8H9F2N3O2/c9-7(10)3-11-2-6-5(8(14)15)1-12-4-13-6/h1,4,7,11H,2-3H2,(H,14,15)
InChIKeyUMWBIMSBJYINNR-UHFFFAOYSA-N
XLogP0.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid (CID 103260408) is 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCC(F)F.
What is the InChIKey of 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is UMWBIMSBJYINNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c9-7(10)3-11-2-6-5(8(14)15)1-12-4-13-6/h1,4,7,11H,2-3H2,(H,14,15).
What are the key properties of 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 217.18 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoroethylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103260408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).