1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C24H25ClFN7O3 — CID 118912957

About 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 118912957) has the molecular formula C24H25ClFN7O3 and a molecular weight of 513.96 g/mol. Its IUPAC name is 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 118912957
• Molecular Formula: C24H25ClFN7O3
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2c[nH]c3cccc(F)c23)n1
• InChI: InChI=1S/C24H25ClFN7O3/c1-31(2)8-9-32(3)19-11-21(36-4)18(10-20(19)33(34)35)29-24-28-13-15(25)23(30-24)14-12-27-17-7-5-6-16(26)22(14)17/h5-7,10-13,27H,8-9H2,1-4H3,(H,28,29,30)
• InChIKey: OALUZFJBPMGDFV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 112.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
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 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 118912957) is 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2c[nH]c3cccc(F)c23)n1.

What is the InChIKey of 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is OALUZFJBPMGDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O3/c1-31(2)8-9-32(3)19-11-21(36-4)18(10-20(19)33(34)35)29-24-28-13-15(25)23(30-24)14-12-27-17-7-5-6-16(26)22(14)17/h5-7,10-13,27H,8-9H2,1-4H3,(H,28,29,30).

What are the key properties of 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 513.96 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-chloro-4-(4-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 118912957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).