bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate

C46H64N12O14 — CID 158964803

About bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate

bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate (PubChem CID 158964803) has the molecular formula C46H64N12O14 and a molecular weight of 1009.09 g/mol. Its IUPAC name is bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate.

Molecular Properties

• Compound Name: bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate
• PubChem CID: 158964803
• Molecular Formula: C46H64N12O14
• Molecular Weight: 1009.09 g/mol
• Exact Mass: 1008.47
• IUPAC Name: bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate
• SMILES: CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.CCOC(C)=O
• InChI: InChI=1S/2C21H28N6O6.C4H8O2/c2*1-6-25(7-2)20-22-13-17(27(31)32)18(24-20)23-16(19(28)33-21(3,4)5)12-14-8-10-15(11-9-14)26(29)30;1-3-6-4(2)5/h2*8-11,13,16H,6-7,12H2,1-5H3,(H,22,23,24);3H2,1-2H3/t2*16-;/m00./s1
• InChIKey: JNBHQUOSSRXTFO-WUBQCMAVSA-N
• XLogP: 7.58
• TPSA: 333.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.09
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate?

The IUPAC name of bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate (CID 158964803) is bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate.

What is the SMILES notation for bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate?

The canonical SMILES for bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate is CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.CCOC(C)=O.

What is the InChIKey of bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate?

The InChIKey is JNBHQUOSSRXTFO-WUBQCMAVSA-N. The full InChI is InChI=1S/2C21H28N6O6.C4H8O2/c2*1-6-25(7-2)20-22-13-17(27(31)32)18(24-20)23-16(19(28)33-21(3,4)5)12-14-8-10-15(11-9-14)26(29)30;1-3-6-4(2)5/h2*8-11,13,16H,6-7,12H2,1-5H3,(H,22,23,24);3H2,1-2H3/t2*16-;/m00./s1.

What are the key properties of bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate?

bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate has a molecular weight of 1009.09 g/mol, XLogP of 7.58, 21 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate);ethyl acetate is sourced from PubChem (CID 158964803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).