3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid

C11H14F3N3O2 — CID 64586234

IUPAC3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-7(2)17(6-4-9(18)19)10-15-5-3-8(16-10)11(12,13)14/h3,5,7H,4,6H2,1-2H3,(H,18,19)
InChIKeyQVPZKDRHOZTLRC-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.18
Rot. Bonds5

About 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid

3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 64586234) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID64586234
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-7(2)17(6-4-9(18)19)10-15-5-3-8(16-10)11(12,13)14/h3,5,7H,4,6H2,1-2H3,(H,18,19)
InChIKeyQVPZKDRHOZTLRC-UHFFFAOYSA-N
XLogP2.18
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid (CID 64586234) is 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid is CC(C)N(CCC(=O)O)c1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is QVPZKDRHOZTLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-7(2)17(6-4-9(18)19)10-15-5-3-8(16-10)11(12,13)14/h3,5,7H,4,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid?
3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 277.25 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 64586234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).