2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid

C11H13F3N4O5S — CID 118142872

IUPAC2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid
SMILESNc1nc(=O)n(CC(=O)O)cc1/C=C/CNS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C11H13F3N4O5S/c12-11(13,14)6-24(22,23)16-3-1-2-7-4-18(5-8(19)20)10(21)17-9(7)15/h1-2,4,16H,3,5-6H2,(H,19,20)(H2,15,17,21)/b2-1+
InChIKeyMMMGLMFWRKRZED-OWOJBTEDSA-N
MW370.31 g/mol
LogP-0.60
Rot. Bonds7

About 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid

2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid (PubChem CID 118142872) has the molecular formula C11H13F3N4O5S and a molecular weight of 370.31 g/mol. Its IUPAC name is 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid
PubChem CID118142872
Molecular FormulaC11H13F3N4O5S
Molecular Weight370.31 g/mol
Exact Mass370.06
IUPAC Name2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid
SMILESNc1nc(=O)n(CC(=O)O)cc1/C=C/CNS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C11H13F3N4O5S/c12-11(13,14)6-24(22,23)16-3-1-2-7-4-18(5-8(19)20)10(21)17-9(7)15/h1-2,4,16H,3,5-6H2,(H,19,20)(H2,15,17,21)/b2-1+
InChIKeyMMMGLMFWRKRZED-OWOJBTEDSA-N
XLogP-0.60
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid (CID 118142872) is 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid is Nc1nc(=O)n(CC(=O)O)cc1/C=C/CNS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid?
The InChIKey is MMMGLMFWRKRZED-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H13F3N4O5S/c12-11(13,14)6-24(22,23)16-3-1-2-7-4-18(5-8(19)20)10(21)17-9(7)15/h1-2,4,16H,3,5-6H2,(H,19,20)(H2,15,17,21)/b2-1+.
What are the key properties of 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid?
2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid has a molecular weight of 370.31 g/mol, XLogP of -0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-oxo-5-[(E)-3-(2,2,2-trifluoroethylsulfonylamino)prop-1-enyl]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 118142872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).