3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid

C11H14F3N3O5 — CID 167796665

IUPAC3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1ccnc(NCCC(=O)O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N3O3.C2HF3O2/c1-2-15-7-3-5-10-9(12-7)11-6-4-8(13)14;3-2(4,5)1(6)7/h3,5H,2,4,6H2,1H3,(H,13,14)(H,10,11,12);(H,6,7)
InChIKeyNGEHEFZEVPYCOG-UHFFFAOYSA-N
MW325.24 g/mol
LogP1.40
Rot. Bonds6

About 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid

3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167796665) has the molecular formula C11H14F3N3O5 and a molecular weight of 325.24 g/mol. Its IUPAC name is 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167796665
Molecular FormulaC11H14F3N3O5
Molecular Weight325.24 g/mol
Exact Mass325.09
IUPAC Name3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1ccnc(NCCC(=O)O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N3O3.C2HF3O2/c1-2-15-7-3-5-10-9(12-7)11-6-4-8(13)14;3-2(4,5)1(6)7/h3,5H,2,4,6H2,1H3,(H,13,14)(H,10,11,12);(H,6,7)
InChIKeyNGEHEFZEVPYCOG-UHFFFAOYSA-N
XLogP1.40
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,2,2-Trifluoroethoxy)pyrimidin-2-amine
CID 66584553
N-butyl-4-propan-2-yloxypyrimidin-2-amine
CID 21630673
2,4-Bis(2,2,2-trifluoroethoxy)pyrimidine
CID 13515588
Pyrimidin-4-yl 2,2,2-trifluoroacetate
CID 18536671
2-(3-Methylbutoxy)-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 58044519
N-methyl-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 80858739
N-ethyl-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 80858911
4-[(1,1,1-Trifluoropropan-2-yl)oxy]pyrimidin-2-amine
CID 80878121
4-(2,2-Difluoroethoxy)pyrimidin-2-amine
CID 82009217
4-(2,2-difluoroethoxy)-N-ethylpyrimidin-2-amine
CID 82009220
4-(3,3,3-Trifluoropropoxy)pyrimidin-2-amine
CID 82957232
2-Propoxy-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 90124983

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 167796665) is 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid is CCOc1ccnc(NCCC(=O)O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NGEHEFZEVPYCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3.C2HF3O2/c1-2-15-7-3-5-10-9(12-7)11-6-4-8(13)14;3-2(4,5)1(6)7/h3,5H,2,4,6H2,1H3,(H,13,14)(H,10,11,12);(H,6,7).
What are the key properties of 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 325.24 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167796665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).