3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid

C10H12F3N3O3 — CID 79799081

IUPAC3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCOc1ncnc(NC(C)(C(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C10H12F3N3O3/c1-5-6(14-4-15-7(5)19-3)16-9(2,8(17)18)10(11,12)13/h4H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyMNFKCNPHJLTNER-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.61
Rot. Bonds4

About 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid (PubChem CID 79799081) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid
PubChem CID79799081
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCOc1ncnc(NC(C)(C(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C10H12F3N3O3/c1-5-6(14-4-15-7(5)19-3)16-9(2,8(17)18)10(11,12)13/h4H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyMNFKCNPHJLTNER-UHFFFAOYSA-N
XLogP1.61
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid (CID 79799081) is 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid is COc1ncnc(NC(C)(C(=O)O)C(F)(F)F)c1C.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is MNFKCNPHJLTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-5-6(14-4-15-7(5)19-3)16-9(2,8(17)18)10(11,12)13/h4H,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 279.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79799081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).