methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate

C22H27N5O4 — CID 23492789

IUPACmethyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1[N+](=O)[O-]
InChIInChI=1S/C22H27N5O4/c1-21(2)9-14-10-22(3,11-21)12-26(14)19-17(27(29)30)18(23-13-24-19)25-16-8-6-5-7-15(16)20(28)31-4/h5-8,13-14H,9-12H2,1-4H3,(H,23,24,25)
InChIKeyJBGCYNIJZOLHBT-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.32
Rot. Bonds5

About methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate

methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 23492789) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID23492789
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namemethyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1[N+](=O)[O-]
InChIInChI=1S/C22H27N5O4/c1-21(2)9-14-10-22(3,11-21)12-26(14)19-17(27(29)30)18(23-13-24-19)25-16-8-6-5-7-15(16)20(28)31-4/h5-8,13-14H,9-12H2,1-4H3,(H,23,24,25)
InChIKeyJBGCYNIJZOLHBT-UHFFFAOYSA-N
XLogP4.32
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
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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Related Compounds

N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492805
N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492766
N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23485447
N'-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]furan-2-carbohydrazide
CID 23492854
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23488282
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23477958
ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874
6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 23489702
2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483068
ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23492759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate (CID 23492789) is methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is JBGCYNIJZOLHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-21(2)9-14-10-22(3,11-21)12-26(14)19-17(27(29)30)18(23-13-24-19)25-16-8-6-5-7-15(16)20(28)31-4/h5-8,13-14H,9-12H2,1-4H3,(H,23,24,25).
What are the key properties of methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 425.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23492789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).