tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate

C11H16N6O2 — CID 155175250

IUPACtert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate
SMILESCN(Nc1ncnc2nc[nH]c12)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16N6O2/c1-11(2,3)19-10(18)17(4)16-9-7-8(13-5-12-7)14-6-15-9/h5-6H,1-4H3,(H2,12,13,14,15,16)
InChIKeyCNKBEGGRYYDLBQ-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.55
Rot. Bonds2

About tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate

tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate (PubChem CID 155175250) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate
PubChem CID155175250
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Nametert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate
SMILESCN(Nc1ncnc2nc[nH]c12)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16N6O2/c1-11(2,3)19-10(18)17(4)16-9-7-8(13-5-12-7)14-6-15-9/h5-6H,1-4H3,(H2,12,13,14,15,16)
InChIKeyCNKBEGGRYYDLBQ-UHFFFAOYSA-N
XLogP1.55
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate
CID 44600958
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
1-hydroxy-1-pentyl-3-(7H-purin-6-yl)urea
CID 175389383
N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
2-(7H-purin-6-ylamino)ethyl carbamate
CID 83205529
N-(3-ethyl-2-methylpentan-3-yl)-7H-purin-6-amine
CID 129151813
N-(3-ethyl-2,4-dimethylpentan-3-yl)-7H-purin-6-amine
CID 131972661
iodomethane;N-methyl-7H-purin-6-amine
CID 142609463
N-butyl-7H-purin-6-amine;ethane
CID 154667457
2-[(7H-purin-6-ylamino)methyl]butanoic acid
CID 65226734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate (CID 155175250) is tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate is CN(Nc1ncnc2nc[nH]c12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate?
The InChIKey is CNKBEGGRYYDLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-11(2,3)19-10(18)17(4)16-9-7-8(13-5-12-7)14-6-15-9/h5-6H,1-4H3,(H2,12,13,14,15,16).
What are the key properties of tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate?
tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate has a molecular weight of 264.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate is sourced from PubChem (CID 155175250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).