tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate

C10H12ClN5O2 — CID 15476965

IUPACtert-butyl N-(6-chloro-7H-purin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C10H12ClN5O2/c1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5/h4H,1-3H3,(H2,12,13,14,15,16,17)
InChIKeyFVZGELOMTPFKMY-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate

tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate (PubChem CID 15476965) has the molecular formula C10H12ClN5O2 and a molecular weight of 269.69 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-7H-purin-2-yl)carbamate
PubChem CID15476965
Molecular FormulaC10H12ClN5O2
Molecular Weight269.69 g/mol
Exact Mass269.07
IUPAC Nametert-butyl N-(6-chloro-7H-purin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C10H12ClN5O2/c1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5/h4H,1-3H3,(H2,12,13,14,15,16,17)
InChIKeyFVZGELOMTPFKMY-UHFFFAOYSA-N
XLogP2.35
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate?
The IUPAC name of tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate (CID 15476965) is tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate?
The InChIKey is FVZGELOMTPFKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2/c1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5/h4H,1-3H3,(H2,12,13,14,15,16,17).
What are the key properties of tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate?
tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate has a molecular weight of 269.69 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate is sourced from PubChem (CID 15476965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).