5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine

C22H31N5O3 — CID 23490659

IUPAC5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
SMILESCC(C)c1ccc(Oc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H31N5O3/c1-14(2)15-7-9-17(10-8-15)30-20-18(27(28)29)19(23-13-24-20)25-16-11-21(3,4)26-22(5,6)12-16/h7-10,13-14,16,26H,11-12H2,1-6H3,(H,23,24,25)
InChIKeyWTFYJBAGBOYXCU-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.02
Rot. Bonds6

About 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine

5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine (PubChem CID 23490659) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
PubChem CID23490659
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
SMILESCC(C)c1ccc(Oc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H31N5O3/c1-14(2)15-7-9-17(10-8-15)30-20-18(27(28)29)19(23-13-24-20)25-16-11-21(3,4)26-22(5,6)12-16/h7-10,13-14,16,26H,11-12H2,1-6H3,(H,23,24,25)
InChIKeyWTFYJBAGBOYXCU-UHFFFAOYSA-N
XLogP5.02
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.02
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'}

Analyze 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine with MolForge

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Related Compounds

N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490645
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490772
6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 23495092
6-N-(4-iodophenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22528376
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate
CID 22544745
5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 135585560
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 23477993
2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine
CID 23490652
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine (CID 23490659) is 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine is CC(C)c1ccc(Oc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine?
The InChIKey is WTFYJBAGBOYXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-14(2)15-7-9-17(10-8-15)30-20-18(27(28)29)19(23-13-24-20)25-16-11-21(3,4)26-22(5,6)12-16/h7-10,13-14,16,26H,11-12H2,1-6H3,(H,23,24,25).
What are the key properties of 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine?
5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine has a molecular weight of 413.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 23490659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).