4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride

C11H13ClF3N3O4 — CID 155090147

IUPAC4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride
SMILESCl.NC(CCC(=O)O)C(=O)COc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3N3O4.ClH/c12-11(13,14)10-16-4-3-8(17-10)21-5-7(18)6(15)1-2-9(19)20;/h3-4,6H,1-2,5,15H2,(H,19,20);1H
InChIKeyBEPQPJJRIVAXIB-UHFFFAOYSA-N
MW343.69 g/mol
LogP1.06
Rot. Bonds7

About 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride

4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride (PubChem CID 155090147) has the molecular formula C11H13ClF3N3O4 and a molecular weight of 343.69 g/mol. Its IUPAC name is 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride.

Molecular Properties

Compound Name4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride
PubChem CID155090147
Molecular FormulaC11H13ClF3N3O4
Molecular Weight343.69 g/mol
Exact Mass343.05
IUPAC Name4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride
SMILESCl.NC(CCC(=O)O)C(=O)COc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3N3O4.ClH/c12-11(13,14)10-16-4-3-8(17-10)21-5-7(18)6(15)1-2-9(19)20;/h3-4,6H,1-2,5,15H2,(H,19,20);1H
InChIKeyBEPQPJJRIVAXIB-UHFFFAOYSA-N
XLogP1.06
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.69
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride?
The IUPAC name of 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride (CID 155090147) is 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride.
What is the SMILES notation for 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride?
The canonical SMILES for 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride is Cl.NC(CCC(=O)O)C(=O)COc1ccnc(C(F)(F)F)n1.
What is the InChIKey of 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride?
The InChIKey is BEPQPJJRIVAXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4.ClH/c12-11(13,14)10-16-4-3-8(17-10)21-5-7(18)6(15)1-2-9(19)20;/h3-4,6H,1-2,5,15H2,(H,19,20);1H.
What are the key properties of 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride?
4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride has a molecular weight of 343.69 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride is sourced from PubChem (CID 155090147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).