tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate

C20H24FN3O3 — CID 25000680

IUPACtert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate
SMILESC/C=C/Cn1ccc(N(Cc2cccc(F)c2)C(=O)OC(C)(C)C)nc1=O
InChIInChI=1S/C20H24FN3O3/c1-5-6-11-23-12-10-17(22-18(23)25)24(19(26)27-20(2,3)4)14-15-8-7-9-16(21)13-15/h5-10,12-13H,11,14H2,1-4H3/b6-5+
InChIKeyMJKNYFUQZYLKTQ-AATRIKPKSA-N
MW373.43 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate

tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate (PubChem CID 25000680) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate
PubChem CID25000680
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Nametert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate
SMILESC/C=C/Cn1ccc(N(Cc2cccc(F)c2)C(=O)OC(C)(C)C)nc1=O
InChIInChI=1S/C20H24FN3O3/c1-5-6-11-23-12-10-17(22-18(23)25)24(19(26)27-20(2,3)4)14-15-8-7-9-16(21)13-15/h5-10,12-13H,11,14H2,1-4H3/b6-5+
InChIKeyMJKNYFUQZYLKTQ-AATRIKPKSA-N
XLogP3.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate (CID 25000680) is tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate is C/C=C/Cn1ccc(N(Cc2cccc(F)c2)C(=O)OC(C)(C)C)nc1=O.
What is the InChIKey of tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate?
The InChIKey is MJKNYFUQZYLKTQ-AATRIKPKSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-5-6-11-23-12-10-17(22-18(23)25)24(19(26)27-20(2,3)4)14-15-8-7-9-16(21)13-15/h5-10,12-13H,11,14H2,1-4H3/b6-5+.
What are the key properties of tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate?
tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate has a molecular weight of 373.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 25000680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).