2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine

C23H21N5O3 — CID 23490652

About 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine

2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine (PubChem CID 23490652) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine.

Molecular Properties

• Compound Name: 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine
• PubChem CID: 23490652
• Molecular Formula: C23H21N5O3
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.16
• IUPAC Name: 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine
• SMILES: Cc1ccc2cccc(Nc3ncnc(Oc4ccc(C(C)C)cc4)c3[N+](=O)[O-])c2n1
• InChI: InChI=1S/C23H21N5O3/c1-14(2)16-9-11-18(12-10-16)31-23-21(28(29)30)22(24-13-25-23)27-19-6-4-5-17-8-7-15(3)26-20(17)19/h4-14H,1-3H3,(H,24,25,27)
• InChIKey: ATWKAQVVCBBDDK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine?

The IUPAC name of 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine (CID 23490652) is 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine.

What is the SMILES notation for 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine?

The canonical SMILES for 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine is Cc1ccc2cccc(Nc3ncnc(Oc4ccc(C(C)C)cc4)c3[N+](=O)[O-])c2n1.

What is the InChIKey of 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine?

The InChIKey is ATWKAQVVCBBDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14(2)16-9-11-18(12-10-16)31-23-21(28(29)30)22(24-13-25-23)27-19-6-4-5-17-8-7-15(3)26-20(17)19/h4-14H,1-3H3,(H,24,25,27).

What are the key properties of 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine?

2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine has a molecular weight of 415.45 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine is sourced from PubChem (CID 23490652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).