2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate

C22H20N6O5 — CID 56643479

IUPAC2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate
SMILESCC(C)(OC(=O)Nc1nc(OCc2ccccc2)c2[nH]cnc2n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N6O5/c1-22(2,15-8-10-16(11-9-15)28(30)31)33-21(29)27-20-25-18-17(23-13-24-18)19(26-20)32-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,23,24,25,26,27,29)
InChIKeyBCSGNLHUJCZFFL-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.32
Rot. Bonds7

About 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate

2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate (PubChem CID 56643479) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate.

Molecular Properties

Compound Name2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate
PubChem CID56643479
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Name2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate
SMILESCC(C)(OC(=O)Nc1nc(OCc2ccccc2)c2[nH]cnc2n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N6O5/c1-22(2,15-8-10-16(11-9-15)28(30)31)33-21(29)27-20-25-18-17(23-13-24-18)19(26-20)32-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,23,24,25,26,27,29)
InChIKeyBCSGNLHUJCZFFL-UHFFFAOYSA-N
XLogP4.32
TPSA145.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate?
The IUPAC name of 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate (CID 56643479) is 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate.
What is the SMILES notation for 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate?
The canonical SMILES for 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate is CC(C)(OC(=O)Nc1nc(OCc2ccccc2)c2[nH]cnc2n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate?
The InChIKey is BCSGNLHUJCZFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c1-22(2,15-8-10-16(11-9-15)28(30)31)33-21(29)27-20-25-18-17(23-13-24-18)19(26-20)32-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,23,24,25,26,27,29).
What are the key properties of 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate?
2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate has a molecular weight of 448.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)propan-2-yl N-(6-phenylmethoxy-7H-purin-2-yl)carbamate is sourced from PubChem (CID 56643479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).