2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H16F3N3O3 — CID 115973158

IUPAC2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCOc1cc(C)nc(N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c1-3-4-21-9-5-8(2)16-11(17-9)18(6-10(19)20)7-12(13,14)15/h5H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyDVGXITXJNHMIHC-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.03
Rot. Bonds7

About 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 115973158) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID115973158
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCOc1cc(C)nc(N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c1-3-4-21-9-5-8(2)16-11(17-9)18(6-10(19)20)7-12(13,14)15/h5H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyDVGXITXJNHMIHC-UHFFFAOYSA-N
XLogP2.03
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 115973158) is 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCCOc1cc(C)nc(N(CC(=O)O)CC(F)(F)F)n1.
What is the InChIKey of 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DVGXITXJNHMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-3-4-21-9-5-8(2)16-11(17-9)18(6-10(19)20)7-12(13,14)15/h5H,3-4,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 307.27 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-propoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 115973158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).