(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid

C15H11ClF4N4O5 — CID 171471617

IUPAC(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
SMILESC[C@H](O/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C15H11ClF4N4O5/c1-6(13(26)27)29-22-5-7-2-10(9(17)3-8(7)16)23-12(25)4-11(15(18,19)20)24(21)14(23)28/h2-6H,21H2,1H3,(H,26,27)/b22-5+/t6-/m0/s1
InChIKeyWLJCLNFRFLDMHX-VEOBWPPWSA-N
MW438.72 g/mol
LogP1.35
Rot. Bonds5

About (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid

(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid (PubChem CID 171471617) has the molecular formula C15H11ClF4N4O5 and a molecular weight of 438.72 g/mol. Its IUPAC name is (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
PubChem CID171471617
Molecular FormulaC15H11ClF4N4O5
Molecular Weight438.72 g/mol
Exact Mass438.04
IUPAC Name(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
SMILESC[C@H](O/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C15H11ClF4N4O5/c1-6(13(26)27)29-22-5-7-2-10(9(17)3-8(7)16)23-12(25)4-11(15(18,19)20)24(21)14(23)28/h2-6H,21H2,1H3,(H,26,27)/b22-5+/t6-/m0/s1
InChIKeyWLJCLNFRFLDMHX-VEOBWPPWSA-N
XLogP1.35
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.72
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
CID 171471613
methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate
CID 170732571
3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 166645935
propan-2-yl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
CID 54356242
1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 160984594
ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
CID 18788059
1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12056477
1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21462902
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate
CID 169156776
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156786
prop-2-enyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906749
4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile
CID 18402980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid?
The IUPAC name of (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid (CID 171471617) is (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid is C[C@H](O/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid?
The InChIKey is WLJCLNFRFLDMHX-VEOBWPPWSA-N. The full InChI is InChI=1S/C15H11ClF4N4O5/c1-6(13(26)27)29-22-5-7-2-10(9(17)3-8(7)16)23-12(25)4-11(15(18,19)20)24(21)14(23)28/h2-6H,21H2,1H3,(H,26,27)/b22-5+/t6-/m0/s1.
What are the key properties of (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid?
(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid has a molecular weight of 438.72 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid is sourced from PubChem (CID 171471617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).