4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid

C9H11F2N3O3 — CID 106178188

IUPAC4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC(F)(F)CO
InChIInChI=1S/C9H11F2N3O3/c10-9(11,4-15)3-12-2-7-6(8(16)17)1-13-5-14-7/h1,5,12,15H,2-4H2,(H,16,17)
InChIKeyUNJFQWVEGSILDL-UHFFFAOYSA-N
MW247.20 g/mol
LogP-0.11
Rot. Bonds6

About 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 106178188) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID106178188
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC(F)(F)CO
InChIInChI=1S/C9H11F2N3O3/c10-9(11,4-15)3-12-2-7-6(8(16)17)1-13-5-14-7/h1,5,12,15H,2-4H2,(H,16,17)
InChIKeyUNJFQWVEGSILDL-UHFFFAOYSA-N
XLogP-0.11
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid (CID 106178188) is 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCC(F)(F)CO.
What is the InChIKey of 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is UNJFQWVEGSILDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c10-9(11,4-15)3-12-2-7-6(8(16)17)1-13-5-14-7/h1,5,12,15H,2-4H2,(H,16,17).
What are the key properties of 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 247.20 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106178188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).