4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine

C21H30N6O2 — CID 23477993

IUPAC4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1)c1ncnc(NC2CC(C)(C)NC(C)(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C21H30N6O2/c1-20(2)11-16(12-21(3,4)25-20)24-18-17(27(28)29)19(23-14-22-18)26(5)13-15-9-7-6-8-10-15/h6-10,14,16,25H,11-13H2,1-5H3,(H,22,23,24)
InChIKeyKLMHJHILFZUQSR-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.74
Rot. Bonds6

About 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine

4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 23477993) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
PubChem CID23477993
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1)c1ncnc(NC2CC(C)(C)NC(C)(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C21H30N6O2/c1-20(2)11-16(12-21(3,4)25-20)24-18-17(27(28)29)19(23-14-22-18)26(5)13-15-9-7-6-8-10-15/h6-10,14,16,25H,11-13H2,1-5H3,(H,22,23,24)
InChIKeyKLMHJHILFZUQSR-UHFFFAOYSA-N
XLogP3.74
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide
CID 22528417
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
6-N-(4-iodophenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22528376
4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 174672636
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23477958
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23478125
5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22528430
N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23478068

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine (CID 23477993) is 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine is CN(Cc1ccccc1)c1ncnc(NC2CC(C)(C)NC(C)(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is KLMHJHILFZUQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-20(2)11-16(12-21(3,4)25-20)24-18-17(27(28)29)19(23-14-22-18)26(5)13-15-9-7-6-8-10-15/h6-10,14,16,25H,11-13H2,1-5H3,(H,22,23,24).
What are the key properties of 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 398.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23477993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).