N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine

C28H33N5O2 — CID 23488282

IUPACN,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
SMILESCC1(C)CC2CC(C)(CN2c2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C28H33N5O2/c1-27(2)14-23-15-28(3,18-27)19-32(23)26-24(33(34)35)25(29-20-30-26)31(16-21-10-6-4-7-11-21)17-22-12-8-5-9-13-22/h4-13,20,23H,14-19H2,1-3H3
InChIKeyWRQHKDSSHMNZJG-UHFFFAOYSA-N
MW471.61 g/mol
LogP6.00
Rot. Bonds7

About N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine

N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (PubChem CID 23488282) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
PubChem CID23488282
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC NameN,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
SMILESCC1(C)CC2CC(C)(CN2c2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C28H33N5O2/c1-27(2)14-23-15-28(3,18-27)19-32(23)26-24(33(34)35)25(29-20-30-26)31(16-21-10-6-4-7-11-21)17-22-12-8-5-9-13-22/h4-13,20,23H,14-19H2,1-3H3
InChIKeyWRQHKDSSHMNZJG-UHFFFAOYSA-N
XLogP6.00
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
The IUPAC name of N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (CID 23488282) is N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.
What is the SMILES notation for N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
The canonical SMILES for N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is CC1(C)CC2CC(C)(CN2c2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])C1.
What is the InChIKey of N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
The InChIKey is WRQHKDSSHMNZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-27(2)14-23-15-28(3,18-27)19-32(23)26-24(33(34)35)25(29-20-30-26)31(16-21-10-6-4-7-11-21)17-22-12-8-5-9-13-22/h4-13,20,23H,14-19H2,1-3H3.
What are the key properties of N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine has a molecular weight of 471.61 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 23488282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).