ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate

C10H10Cl4N6O2 — CID 155511114

IUPACethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)NC(n1cnc2c(N)nc(Cl)nc21)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl4N6O2/c1-2-22-9(21)19-7(10(12,13)14)20-3-16-4-5(15)17-8(11)18-6(4)20/h3,7H,2H2,1H3,(H,19,21)(H2,15,17,18)
InChIKeyNIFUAKISQCNUPE-UHFFFAOYSA-N
MW388.04 g/mol
LogP2.68
Rot. Bonds3

About ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate

ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate (PubChem CID 155511114) has the molecular formula C10H10Cl4N6O2 and a molecular weight of 388.04 g/mol. Its IUPAC name is ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate
PubChem CID155511114
Molecular FormulaC10H10Cl4N6O2
Molecular Weight388.04 g/mol
Exact Mass385.96
IUPAC Nameethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)NC(n1cnc2c(N)nc(Cl)nc21)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl4N6O2/c1-2-22-9(21)19-7(10(12,13)14)20-3-16-4-5(15)17-8(11)18-6(4)20/h3,7H,2H2,1H3,(H,19,21)(H2,15,17,18)
InChIKeyNIFUAKISQCNUPE-UHFFFAOYSA-N
XLogP2.68
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.04
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate?
The IUPAC name of ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate (CID 155511114) is ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate?
The canonical SMILES for ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate is CCOC(=O)NC(n1cnc2c(N)nc(Cl)nc21)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate?
The InChIKey is NIFUAKISQCNUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl4N6O2/c1-2-22-9(21)19-7(10(12,13)14)20-3-16-4-5(15)17-8(11)18-6(4)20/h3,7H,2H2,1H3,(H,19,21)(H2,15,17,18).
What are the key properties of ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate?
ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate has a molecular weight of 388.04 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]carbamate is sourced from PubChem (CID 155511114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).