4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid

C8H8F3N3O3 — CID 103477229

IUPAC4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid
SMILESNc1nc(COCC(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)3-17-2-5-13-1-4(7(15)16)6(12)14-5/h1H,2-3H2,(H,15,16)(H2,12,13,14)
InChIKeyMUHWJTJBVFYOLG-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.84
Rot. Bonds4

About 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid

4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 103477229) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid
PubChem CID103477229
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid
SMILESNc1nc(COCC(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)3-17-2-5-13-1-4(7(15)16)6(12)14-5/h1H,2-3H2,(H,15,16)(H2,12,13,14)
InChIKeyMUHWJTJBVFYOLG-UHFFFAOYSA-N
XLogP0.84
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Morpholin-4-yl)pyrimidine-5-carboxylic acid
CID 3160979
Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Amino-2-methylpyrimidine-5-carboxylic acid
CID 345536
4-Aminopyrimidine-5-carboxylic acid
CID 1201440
2,4-Diaminopyrimidine-5-carboxylic acid
CID 222670
4-Morpholino-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 84019640
2-(trifluoromethyl)pyrimidine-5-carboxylic Acid
CID 10583889
2-Ethylpyrimidine-5-carboxylic acid
CID 19979063
Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 21936133
2-Isopropylpyrimidine-5-carboxylic acid
CID 24903620
2-(Difluoromethyl)pyrimidine-5-carboxylic acid
CID 53417026
Ethyl 4-amino-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 28242342

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid (CID 103477229) is 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid is Nc1nc(COCC(F)(F)F)ncc1C(=O)O.
What is the InChIKey of 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid?
The InChIKey is MUHWJTJBVFYOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c9-8(10,11)3-17-2-5-13-1-4(7(15)16)6(12)14-5/h1H,2-3H2,(H,15,16)(H2,12,13,14).
What are the key properties of 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid?
4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 251.16 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103477229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).