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

C13H20IN5O3 — CID 175343935

IUPAC[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate
SMILESCn1c(N2CCC(C)(COC(N)=O)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C13H20IN5O3/c1-13(7-22-11(16)21)3-5-19(6-4-13)12-17-9(15)8(14)10(20)18(12)2/h3-7,15H2,1-2H3,(H2,16,21)
InChIKeyQNZFNEXTQFPGJW-UHFFFAOYSA-N
MW421.24 g/mol
LogP0.67
Rot. Bonds3

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

[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate (PubChem CID 175343935) has the molecular formula C13H20IN5O3 and a molecular weight of 421.24 g/mol. Its IUPAC name is [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate.

Molecular Properties

Compound Name[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate
PubChem CID175343935
Molecular FormulaC13H20IN5O3
Molecular Weight421.24 g/mol
Exact Mass421.06
IUPAC Name[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate
SMILESCn1c(N2CCC(C)(COC(N)=O)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C13H20IN5O3/c1-13(7-22-11(16)21)3-5-19(6-4-13)12-17-9(15)8(14)10(20)18(12)2/h3-7,15H2,1-2H3,(H2,16,21)
InChIKeyQNZFNEXTQFPGJW-UHFFFAOYSA-N
XLogP0.67
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 50.67
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 [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate?
The IUPAC name of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate (CID 175343935) is [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate.
What is the SMILES notation for [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate?
The canonical SMILES for [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate is Cn1c(N2CCC(C)(COC(N)=O)CC2)nc(N)c(I)c1=O.
What is the InChIKey of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate?
The InChIKey is QNZFNEXTQFPGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN5O3/c1-13(7-22-11(16)21)3-5-19(6-4-13)12-17-9(15)8(14)10(20)18(12)2/h3-7,15H2,1-2H3,(H2,16,21).
What are the key properties of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate?
[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate has a molecular weight of 421.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate is sourced from PubChem (CID 175343935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).