tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine

C33H45N7O5 — CID 158577877

About tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine

tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine (PubChem CID 158577877) has the molecular formula C33H45N7O5 and a molecular weight of 619.77 g/mol. Its IUPAC name is tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine
• PubChem CID: 158577877
• Molecular Formula: C33H45N7O5
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.35
• IUPAC Name: tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine
• SMILES: CC(=O)OC(C)(C)C.CCCN(C)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H33N7O3.C6H12O2/c1-6-13-31(2)14-15-32(3)24-17-26(37-5)22(16-25(24)34(35)36)30-27-28-12-11-21(29-27)20-18-33(4)23-10-8-7-9-19(20)23;1-5(7)8-6(2,3)4/h7-12,16-18H,6,13-15H2,1-5H3,(H,28,29,30);1-4H3
• InChIKey: HSWPYYWGSHIXTQ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 127.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
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 tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine?

The IUPAC name of tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine (CID 158577877) is tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine?

The canonical SMILES for tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine is CC(=O)OC(C)(C)C.CCCN(C)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine?

The InChIKey is HSWPYYWGSHIXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3.C6H12O2/c1-6-13-31(2)14-15-32(3)24-17-26(37-5)22(16-25(24)34(35)36)30-27-28-12-11-21(29-27)20-18-33(4)23-10-8-7-9-19(20)23;1-5(7)8-6(2,3)4/h7-12,16-18H,6,13-15H2,1-5H3,(H,28,29,30);1-4H3.

What are the key properties of tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine?

tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine has a molecular weight of 619.77 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 158577877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).