tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate

C16H26IN5O3 — CID 166465365

IUPACtert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
SMILESCn1c(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C16H26IN5O3/c1-15(2,3)25-14(24)20-16(4)6-8-22(9-7-16)13-19-11(18)10(17)12(23)21(13)5/h6-9,18H2,1-5H3,(H,20,24)
InChIKeyZGQGZVKNNQXMPZ-UHFFFAOYSA-N
MW463.32 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate (PubChem CID 166465365) has the molecular formula C16H26IN5O3 and a molecular weight of 463.32 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
PubChem CID166465365
Molecular FormulaC16H26IN5O3
Molecular Weight463.32 g/mol
Exact Mass463.11
IUPAC Nametert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
SMILESCn1c(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C16H26IN5O3/c1-15(2,3)25-14(24)20-16(4)6-8-22(9-7-16)13-19-11(18)10(17)12(23)21(13)5/h6-9,18H2,1-5H3,(H,20,24)
InChIKeyZGQGZVKNNQXMPZ-UHFFFAOYSA-N
XLogP1.85
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate (CID 166465365) is tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate is Cn1c(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(N)c(I)c1=O.
What is the InChIKey of tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate?
The InChIKey is ZGQGZVKNNQXMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26IN5O3/c1-15(2,3)25-14(24)20-16(4)6-8-22(9-7-16)13-19-11(18)10(17)12(23)21(13)5/h6-9,18H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate has a molecular weight of 463.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 166465365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).