tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate

C15H16FIN4O2 — CID 58258910

IUPACtert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)ccn1)c1ncc(I)cn1
InChIInChI=1S/C15H16FIN4O2/c1-15(2,3)23-14(22)21(13-19-7-11(17)8-20-13)9-12-6-10(16)4-5-18-12/h4-8H,9H2,1-3H3
InChIKeyJTOULXKYPLLRHM-UHFFFAOYSA-N
MW430.22 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate

tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate (PubChem CID 58258910) has the molecular formula C15H16FIN4O2 and a molecular weight of 430.22 g/mol. Its IUPAC name is tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate
PubChem CID58258910
Molecular FormulaC15H16FIN4O2
Molecular Weight430.22 g/mol
Exact Mass430.03
IUPAC Nametert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)ccn1)c1ncc(I)cn1
InChIInChI=1S/C15H16FIN4O2/c1-15(2,3)23-14(22)21(13-19-7-11(17)8-20-13)9-12-6-10(16)4-5-18-12/h4-8H,9H2,1-3H3
InChIKeyJTOULXKYPLLRHM-UHFFFAOYSA-N
XLogP3.56
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate?
The IUPAC name of tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate (CID 58258910) is tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate is CC(C)(C)OC(=O)N(Cc1cc(F)ccn1)c1ncc(I)cn1.
What is the InChIKey of tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate?
The InChIKey is JTOULXKYPLLRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FIN4O2/c1-15(2,3)23-14(22)21(13-19-7-11(17)8-20-13)9-12-6-10(16)4-5-18-12/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate?
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate has a molecular weight of 430.22 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-(5-iodopyrimidin-2-yl)carbamate is sourced from PubChem (CID 58258910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).