tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate

C19H20ClFN4O3 — CID 90247861

IUPACtert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate
SMILESC=CC(=C)N(O)c1cccc(N(C(=O)OC(C)(C)C)c2nc(Cl)ncc2F)c1
InChIInChI=1S/C19H20ClFN4O3/c1-6-12(2)25(27)14-9-7-8-13(10-14)24(18(26)28-19(3,4)5)16-15(21)11-22-17(20)23-16/h6-11,27H,1-2H2,3-5H3
InChIKeyVLNHJJMJEWOQKQ-UHFFFAOYSA-N
MW406.85 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate

tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate (PubChem CID 90247861) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate
PubChem CID90247861
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC Nametert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate
SMILESC=CC(=C)N(O)c1cccc(N(C(=O)OC(C)(C)C)c2nc(Cl)ncc2F)c1
InChIInChI=1S/C19H20ClFN4O3/c1-6-12(2)25(27)14-9-7-8-13(10-14)24(18(26)28-19(3,4)5)16-15(21)11-22-17(20)23-16/h6-11,27H,1-2H2,3-5H3
InChIKeyVLNHJJMJEWOQKQ-UHFFFAOYSA-N
XLogP5.24
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.85
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate?
The IUPAC name of tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate (CID 90247861) is tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate is C=CC(=C)N(O)c1cccc(N(C(=O)OC(C)(C)C)c2nc(Cl)ncc2F)c1.
What is the InChIKey of tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate?
The InChIKey is VLNHJJMJEWOQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c1-6-12(2)25(27)14-9-7-8-13(10-14)24(18(26)28-19(3,4)5)16-15(21)11-22-17(20)23-16/h6-11,27H,1-2H2,3-5H3.
What are the key properties of tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate?
tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate has a molecular weight of 406.85 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate is sourced from PubChem (CID 90247861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).