[1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol

C25H25N7O5 — CID 147848799

About [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol

[1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol (PubChem CID 147848799) has the molecular formula C25H25N7O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol
• PubChem CID: 147848799
• Molecular Formula: C25H25N7O5
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.19
• IUPAC Name: [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol
• SMILES: COc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1nccc(-n2cc(-c3ccccc3)c(CO)n2)n1
• InChI: InChI=1S/C25H25N7O5/c1-36-23-14-21(30-9-11-37-12-10-30)22(32(34)35)13-19(23)27-25-26-8-7-24(28-25)31-15-18(20(16-33)29-31)17-5-3-2-4-6-17/h2-8,13-15,33H,9-12,16H2,1H3,(H,26,27,28)
• InChIKey: HUKLAQFDOJVJIC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol?

The IUPAC name of [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol (CID 147848799) is [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol.

What is the SMILES notation for [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol?

The canonical SMILES for [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol is COc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1nccc(-n2cc(-c3ccccc3)c(CO)n2)n1.

What is the InChIKey of [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol?

The InChIKey is HUKLAQFDOJVJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O5/c1-36-23-14-21(30-9-11-37-12-10-30)22(32(34)35)13-19(23)27-25-26-8-7-24(28-25)31-15-18(20(16-33)29-31)17-5-3-2-4-6-17/h2-8,13-15,33H,9-12,16H2,1H3,(H,26,27,28).

What are the key properties of [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol?

[1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol has a molecular weight of 503.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol is sourced from PubChem (CID 147848799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).