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

C23H34N6O3 — CID 23495092

IUPAC6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H34N6O3/c1-6-7-12-32-18-10-8-16(9-11-18)26-20-19(29(30)31)21(25-15-24-20)27-17-13-22(2,3)28-23(4,5)14-17/h8-11,15,17,28H,6-7,12-14H2,1-5H3,(H2,24,25,26,27)
InChIKeyCARHCXSOTURXPR-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.03
Rot. Bonds9

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

6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 23495092) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
PubChem CID23495092
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H34N6O3/c1-6-7-12-32-18-10-8-16(9-11-18)26-20-19(29(30)31)21(25-15-24-20)27-17-13-22(2,3)28-23(4,5)14-17/h8-11,15,17,28H,6-7,12-14H2,1-5H3,(H2,24,25,26,27)
InChIKeyCARHCXSOTURXPR-UHFFFAOYSA-N
XLogP5.03
TPSA114.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
6-N-(4-iodophenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22528376
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495089
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23490659
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137
N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23495159
2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide
CID 22528417
5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22528430
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine (CID 23495092) is 6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine is CCCCOc1ccc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is CARHCXSOTURXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-6-7-12-32-18-10-8-16(9-11-18)26-20-19(29(30)31)21(25-15-24-20)27-17-13-22(2,3)28-23(4,5)14-17/h8-11,15,17,28H,6-7,12-14H2,1-5H3,(H2,24,25,26,27).
What are the key properties of 6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 442.56 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23495092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).