tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C17H22FIN4O2 — CID 143371302

IUPACtert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc(/C=C/F)c2/C=C\I)C1
InChIInChI=1S/C17H22FIN4O2/c1-17(2,3)25-16(24)22-12-6-9-23(10-12)15-13(5-8-19)14(4-7-18)20-11-21-15/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,22,24)/b7-4+,8-5-
InChIKeyIWTLTQVMWSZYLE-NIQPXEJBSA-N
MW460.29 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 143371302) has the molecular formula C17H22FIN4O2 and a molecular weight of 460.29 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID143371302
Molecular FormulaC17H22FIN4O2
Molecular Weight460.29 g/mol
Exact Mass460.08
IUPAC Nametert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc(/C=C/F)c2/C=C\I)C1
InChIInChI=1S/C17H22FIN4O2/c1-17(2,3)25-16(24)22-12-6-9-23(10-12)15-13(5-8-19)14(4-7-18)20-11-21-15/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,22,24)/b7-4+,8-5-
InChIKeyIWTLTQVMWSZYLE-NIQPXEJBSA-N
XLogP3.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (3S)-3-[6-(trifluoromethyl)pyrimidin-4-yl]aminopyrrolidine-1-carboxylate
CID 56965601
(R)-tert-Butyl (1-(6-(trifluoromethyl)pyrimidin-4-yl)pyrrolidin-3-yl)carbamate
CID 56965609
(S)-tert-Butyl (1-(6-(trifluoromethyl)pyrimidin-4-yl)pyrrolidin-3-yl)carbamate
CID 56965621
(R)-tert-Butyl 3-((6-(trifluoromethyl)pyrimidin-4-yl)amino)pyrrolidine-1-carboxylate
CID 76451331
tert-butyl N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}carbamate
CID 76451336
tert-Butyl (3R)-3-{[6-(trifluoromethyl)pyrimidin-4-yl]amino}pyrrolidine-1-carboxylate
CID 86277301
tert-butyl N-{1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}carbamate
CID 126850027
tert-butyl N-{1-[6-(fluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}carbamate
CID 126850073
Tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 134531722
Tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;ethane
CID 145419903
Tert-butyl 4-(5-ethenyl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 143371302) is tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncnc(/C=C/F)c2/C=C\I)C1.
What is the InChIKey of tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is IWTLTQVMWSZYLE-NIQPXEJBSA-N. The full InChI is InChI=1S/C17H22FIN4O2/c1-17(2,3)25-16(24)22-12-6-9-23(10-12)15-13(5-8-19)14(4-7-18)20-11-21-15/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,22,24)/b7-4+,8-5-.
What are the key properties of tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 460.29 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[(E)-2-fluoroethenyl]-5-[(Z)-2-iodoethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 143371302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).