tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate

C18H21FIN3O3 — CID 58259174

IUPACtert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate
SMILESCOc1ncc(F)cc1CN(C(=O)OC(C)(C)C)c1ccc(I)c(C)n1
InChIInChI=1S/C18H21FIN3O3/c1-11-14(20)6-7-15(22-11)23(17(24)26-18(2,3)4)10-12-8-13(19)9-21-16(12)25-5/h6-9H,10H2,1-5H3
InChIKeyXZKSZRVVNYFEKR-UHFFFAOYSA-N
MW473.29 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate

tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate (PubChem CID 58259174) has the molecular formula C18H21FIN3O3 and a molecular weight of 473.29 g/mol. Its IUPAC name is tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate
PubChem CID58259174
Molecular FormulaC18H21FIN3O3
Molecular Weight473.29 g/mol
Exact Mass473.06
IUPAC Nametert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate
SMILESCOc1ncc(F)cc1CN(C(=O)OC(C)(C)C)c1ccc(I)c(C)n1
InChIInChI=1S/C18H21FIN3O3/c1-11-14(20)6-7-15(22-11)23(17(24)26-18(2,3)4)10-12-8-13(19)9-21-16(12)25-5/h6-9H,10H2,1-5H3
InChIKeyXZKSZRVVNYFEKR-UHFFFAOYSA-N
XLogP4.48
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxypyridin-4-yl)-4-(methyl-amino)-7-(trifluoromethyl)pyrido[2,3-d]-pyrimidin-2(1H)-one
CID 156514106
(E)-4-methoxy-3,5-dimethyl-2-(2-(6-(pyrrolidin-1-yl)pyridin-2-yl)vinyl)pyridine
CID 72706419
1-(3-Methyl-2-pyridinyl)-3-[(2-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 51084613
N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 71879799
3-[6-(2,2-Difluoroethoxy)pyridin-2-yl]-1-methyl-1-[1-(pyridin-3-yl)ethyl]urea
CID 75508135
[4-[2-(3-Methyl-2-pyridinyl)ethyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
CID 11154369
[4-[(4-Methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
CID 11429659
N-(4-fluorophenyl)-2,2-dimethyl-N-[[6-[methyl(2-pyridin-2-yloxyethyl)amino]-3-pyridinyl]methyl]propanamide
CID 24990449
N-(4-fluorophenyl)-2,2-dimethyl-N-[[6-[methyl-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]amino]-3-pyridinyl]methyl]propanamide
CID 24990805
3-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
CID 55111614
(6-Fluoro-5-formyl-pyridin-2-yl)-(6-methoxy-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 57619209
tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
CID 57963050

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate (CID 58259174) is tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate is COc1ncc(F)cc1CN(C(=O)OC(C)(C)C)c1ccc(I)c(C)n1.
What is the InChIKey of tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate?
The InChIKey is XZKSZRVVNYFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FIN3O3/c1-11-14(20)6-7-15(22-11)23(17(24)26-18(2,3)4)10-12-8-13(19)9-21-16(12)25-5/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate?
tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate has a molecular weight of 473.29 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-iodo-6-methyl-2-pyridinyl)carbamate is sourced from PubChem (CID 58259174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).