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

C18H26ClN5O3 — CID 153435015

IUPACtert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
SMILES[C-]#[N+]c1nc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)n(C)c(=O)c1Cl
InChIInChI=1S/C18H26ClN5O3/c1-17(2,3)27-16(26)21-11-18(4)7-9-24(10-8-18)15-22-13(20-5)12(19)14(25)23(15)6/h7-11H2,1-4,6H3,(H,21,26)
InChIKeyIQPGPOYKBKRVCT-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 153435015) has the molecular formula C18H26ClN5O3 and a molecular weight of 395.89 g/mol. Its IUPAC name is tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID153435015
Molecular FormulaC18H26ClN5O3
Molecular Weight395.89 g/mol
Exact Mass395.17
IUPAC Nametert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
SMILES[C-]#[N+]c1nc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)n(C)c(=O)c1Cl
InChIInChI=1S/C18H26ClN5O3/c1-17(2,3)27-16(26)21-11-18(4)7-9-24(10-8-18)15-22-13(20-5)12(19)14(25)23(15)6/h7-11H2,1-4,6H3,(H,21,26)
InChIKeyIQPGPOYKBKRVCT-UHFFFAOYSA-N
XLogP3.12
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate (CID 153435015) is tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate is [C-]#[N+]c1nc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)n(C)c(=O)c1Cl.
What is the InChIKey of tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is IQPGPOYKBKRVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O3/c1-17(2,3)27-16(26)21-11-18(4)7-9-24(10-8-18)15-22-13(20-5)12(19)14(25)23(15)6/h7-11H2,1-4,6H3,(H,21,26).
What are the key properties of tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 395.89 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(5-chloro-4-isocyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 153435015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).