carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane

C28H35N7O4 — CID 159197927

About carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane

carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane (PubChem CID 159197927) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane.

Molecular Properties

• Compound Name: carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane
• PubChem CID: 159197927
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane
• SMILES: C.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3cccc(C)c23)n1.O=C=O
• InChI: InChI=1S/C26H31N7O2.CO2.CH4/c1-17-8-7-9-22-25(17)19(16-32(22)6)20-10-11-27-26(28-20)29-21-15-24(33(34)35)23(14-18(21)2)31(5)13-12-30(3)4;2-1-3;/h7-11,14-16H,12-13H2,1-6H3,(H,27,28,29);;1H4
• InChIKey: KOXCTNCGAJWABG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 126.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane?

The IUPAC name of carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane (CID 159197927) is carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane.

What is the SMILES notation for carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane?

The canonical SMILES for carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane is C.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3cccc(C)c23)n1.O=C=O.

What is the InChIKey of carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane?

The InChIKey is KOXCTNCGAJWABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2.CO2.CH4/c1-17-8-7-9-22-25(17)19(16-32(22)6)20-10-11-27-26(28-20)29-21-15-24(33(34)35)23(14-18(21)2)31(5)13-12-30(3)4;2-1-3;/h7-11,14-16H,12-13H2,1-6H3,(H,27,28,29);;1H4.

What are the key properties of carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane?

carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane has a molecular weight of 533.63 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane is sourced from PubChem (CID 159197927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).