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

C22H29N5O2 — CID 23477958

IUPACN-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
SMILESCN(Cc1ccccc1)c1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1[N+](=O)[O-]
InChIInChI=1S/C22H29N5O2/c1-21(2)10-17-11-22(3,13-21)14-26(17)20-18(27(28)29)19(23-15-24-20)25(4)12-16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3
InChIKeySOBJHILTRLGYEU-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.43
Rot. Bonds5

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

N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (PubChem CID 23477958) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
PubChem CID23477958
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
SMILESCN(Cc1ccccc1)c1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1[N+](=O)[O-]
InChIInChI=1S/C22H29N5O2/c1-21(2)10-17-11-22(3,13-21)14-26(17)20-18(27(28)29)19(23-15-24-20)25(4)12-16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3
InChIKeySOBJHILTRLGYEU-UHFFFAOYSA-N
XLogP4.43
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.43
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-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
The IUPAC name of N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (CID 23477958) is N-benzyl-N-methyl-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-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is CN(Cc1ccccc1)c1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
The InChIKey is SOBJHILTRLGYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-21(2)10-17-11-22(3,13-21)14-26(17)20-18(27(28)29)19(23-15-24-20)25(4)12-16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3.
What are the key properties of N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine has a molecular weight of 395.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 23477958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).