2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid

C12H16F3N5O3 — CID 67154320

IUPAC2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)NCCC(N)C(=O)O)n1
InChIInChI=1S/C12H16F3N5O3/c1-6-4-8(12(13,14)15)20-9(19-6)5-18-11(23)17-3-2-7(16)10(21)22/h4,7H,2-3,5,16H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyRXKDBEHMDLSVNG-UHFFFAOYSA-N
MW335.29 g/mol
LogP0.41
Rot. Bonds6

About 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid

2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid (PubChem CID 67154320) has the molecular formula C12H16F3N5O3 and a molecular weight of 335.29 g/mol. Its IUPAC name is 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid
PubChem CID67154320
Molecular FormulaC12H16F3N5O3
Molecular Weight335.29 g/mol
Exact Mass335.12
IUPAC Name2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)NCCC(N)C(=O)O)n1
InChIInChI=1S/C12H16F3N5O3/c1-6-4-8(12(13,14)15)20-9(19-6)5-18-11(23)17-3-2-7(16)10(21)22/h4,7H,2-3,5,16H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyRXKDBEHMDLSVNG-UHFFFAOYSA-N
XLogP0.41
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid (CID 67154320) is 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid is Cc1cc(C(F)(F)F)nc(CNC(=O)NCCC(N)C(=O)O)n1.
What is the InChIKey of 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is RXKDBEHMDLSVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O3/c1-6-4-8(12(13,14)15)20-9(19-6)5-18-11(23)17-3-2-7(16)10(21)22/h4,7H,2-3,5,16H2,1H3,(H,21,22)(H2,17,18,23).
What are the key properties of 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid?
2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 335.29 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 67154320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).