5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride

C12H11ClF3N3O2 — CID 146291006

IUPAC5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride
SMILESCl.Nc1c(Oc2ccc(CC(F)(F)F)cc2)nc[nH]c1=O
InChIInChI=1S/C12H10F3N3O2.ClH/c13-12(14,15)5-7-1-3-8(4-2-7)20-11-9(16)10(19)17-6-18-11;/h1-4,6H,5,16H2,(H,17,18,19);1H
InChIKeyPQXMYBHXZRMAFA-UHFFFAOYSA-N
MW321.69 g/mol
LogP2.67
Rot. Bonds3

About 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride

5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride (PubChem CID 146291006) has the molecular formula C12H11ClF3N3O2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride
PubChem CID146291006
Molecular FormulaC12H11ClF3N3O2
Molecular Weight321.69 g/mol
Exact Mass321.05
IUPAC Name5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride
SMILESCl.Nc1c(Oc2ccc(CC(F)(F)F)cc2)nc[nH]c1=O
InChIInChI=1S/C12H10F3N3O2.ClH/c13-12(14,15)5-7-1-3-8(4-2-7)20-11-9(16)10(19)17-6-18-11;/h1-4,6H,5,16H2,(H,17,18,19);1H
InChIKeyPQXMYBHXZRMAFA-UHFFFAOYSA-N
XLogP2.67
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride (CID 146291006) is 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride is Cl.Nc1c(Oc2ccc(CC(F)(F)F)cc2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is PQXMYBHXZRMAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2.ClH/c13-12(14,15)5-7-1-3-8(4-2-7)20-11-9(16)10(19)17-6-18-11;/h1-4,6H,5,16H2,(H,17,18,19);1H.
What are the key properties of 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride?
5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 321.69 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-(2,2,2-trifluoroethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 146291006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).