4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine

C25H31N7O4 — CID 155695758

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 155695758) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine
• PubChem CID: 155695758
• Molecular Formula: C25H31N7O4
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.24
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(N2OCC[C@@H]2c2ccccc2)ncn1
• InChI: InChI=1S/C25H31N7O4/c1-29(2)11-12-30(3)21-15-23(35-4)19(14-22(21)32(33)34)28-24-16-25(27-17-26-24)31-20(10-13-36-31)18-8-6-5-7-9-18/h5-9,14-17,20H,10-13H2,1-4H3,(H,26,27,28)/t20-/m1/s1
• InChIKey: ITWGNYYBQGMREK-HXUWFJFHSA-N
• XLogP: 4.02
• TPSA: 109.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine (CID 155695758) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(N2OCC[C@@H]2c2ccccc2)ncn1.

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine?

The InChIKey is ITWGNYYBQGMREK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-29(2)11-12-30(3)21-15-23(35-4)19(14-22(21)32(33)34)28-24-16-25(27-17-26-24)31-20(10-13-36-31)18-8-6-5-7-9-18/h5-9,14-17,20H,10-13H2,1-4H3,(H,26,27,28)/t20-/m1/s1.

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine?

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 493.57 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 155695758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).