6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine

C21H19N5O3S — CID 23490699

About 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine

6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 23490699) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 23490699
• Molecular Formula: C21H19N5O3S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.12
• IUPAC Name: 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
• SMILES: Cc1ccc2nc(Nc3ncnc(Oc4ccc(C(C)C)cc4)c3[N+](=O)[O-])sc2c1
• InChI: InChI=1S/C21H19N5O3S/c1-12(2)14-5-7-15(8-6-14)29-20-18(26(27)28)19(22-11-23-20)25-21-24-16-9-4-13(3)10-17(16)30-21/h4-12H,1-3H3,(H,22,23,24,25)
• InChIKey: NXRDHYYUMVBHPD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine (CID 23490699) is 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine is Cc1ccc2nc(Nc3ncnc(Oc4ccc(C(C)C)cc4)c3[N+](=O)[O-])sc2c1.

What is the InChIKey of 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine?

The InChIKey is NXRDHYYUMVBHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-12(2)14-5-7-15(8-6-14)29-20-18(26(27)28)19(22-11-23-20)25-21-24-16-9-4-13(3)10-17(16)30-21/h4-12H,1-3H3,(H,22,23,24,25).

What are the key properties of 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine?

6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 421.48 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 23490699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).