[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C15H12FN3O3 — CID 2468066

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ncccn1
InChIInChI=1S/C15H12FN3O3/c16-12-5-2-11(3-6-12)4-7-14(21)22-10-13(20)19-15-17-8-1-9-18-15/h1-9H,10H2,(H,17,18,19,20)/b7-4+
InChIKeyGLSMJBVDJXZFCC-QPJJXVBHSA-N
MW301.28 g/mol
LogP1.81
Rot. Bonds5

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2468066) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2468066
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ncccn1
InChIInChI=1S/C15H12FN3O3/c16-12-5-2-11(3-6-12)4-7-14(21)22-10-13(20)19-15-17-8-1-9-18-15/h1-9H,10H2,(H,17,18,19,20)/b7-4+
InChIKeyGLSMJBVDJXZFCC-QPJJXVBHSA-N
XLogP1.81
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333956
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552471
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737572
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4884135
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663739

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2468066) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ncccn1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is GLSMJBVDJXZFCC-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H12FN3O3/c16-12-5-2-11(3-6-12)4-7-14(21)22-10-13(20)19-15-17-8-1-9-18-15/h1-9H,10H2,(H,17,18,19,20)/b7-4+.
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 301.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2468066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).