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

C15H11ClF4N4O5 — CID 171471613

IUPAC(2R)-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-/m1/s1
InChIKeyWLJCLNFRFLDMHX-HUAOUGEPSA-N
MW438.72 g/mol
LogP1.35
Rot. Bonds5

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

(2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid (PubChem CID 171471613) has the molecular formula C15H11ClF4N4O5 and a molecular weight of 438.72 g/mol. Its IUPAC name is (2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
PubChem CID171471613
Molecular FormulaC15H11ClF4N4O5
Molecular Weight438.72 g/mol
Exact Mass438.04
IUPAC Name(2R)-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-/m1/s1
InChIKeyWLJCLNFRFLDMHX-HUAOUGEPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid?
The IUPAC name of (2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid (CID 171471613) is (2R)-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 (2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid?
The canonical SMILES for (2R)-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 (2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid?
The InChIKey is WLJCLNFRFLDMHX-HUAOUGEPSA-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-/m1/s1.
What are the key properties of (2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid?
(2R)-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 (2R)-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 171471613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).