methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate

C20H21N7O5 — CID 151544621

About methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate

methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 151544621) has the molecular formula C20H21N7O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate
• PubChem CID: 151544621
• Molecular Formula: C20H21N7O5
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.16
• IUPAC Name: methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate
• SMILES: COC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)nc1C
• InChI: InChI=1S/C20H21N7O5/c1-13-15(19(28)31-2)12-26(24-13)18-5-6-21-20(23-18)22-14-3-4-16(17(11-14)27(29)30)25-7-9-32-10-8-25/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,23)
• InChIKey: PZEMKHKSIBCZKG-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate?

The IUPAC name of methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate (CID 151544621) is methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate.

What is the SMILES notation for methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate?

The canonical SMILES for methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate is COC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)nc1C.

What is the InChIKey of methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate?

The InChIKey is PZEMKHKSIBCZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O5/c1-13-15(19(28)31-2)12-26(24-13)18-5-6-21-20(23-18)22-14-3-4-16(17(11-14)27(29)30)25-7-9-32-10-8-25/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,23).

What are the key properties of methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate?

methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 439.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 151544621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).