butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate

C31H41FN6O6S — CID 69047741

About butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate

butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate (PubChem CID 69047741) has the molecular formula C31H41FN6O6S and a molecular weight of 644.77 g/mol. Its IUPAC name is butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
• PubChem CID: 69047741
• Molecular Formula: C31H41FN6O6S
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.28
• IUPAC Name: butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
• SMILES: CCCCOC(=O)C(Cc1ccc(OC(=O)N(C)C)cc1)Nc1nc(N(CC)CC)ncc1N(C)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H41FN6O6S/c1-7-10-19-43-29(39)26(20-22-11-15-24(16-12-22)44-31(40)36(4)5)34-28-27(21-33-30(35-28)38(8-2)9-3)37(6)45(41,42)25-17-13-23(32)14-18-25/h11-18,21,26H,7-10,19-20H2,1-6H3,(H,33,34,35)
• InChIKey: DCSNQUXFCUWQQG-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?

The IUPAC name of butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate (CID 69047741) is butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate.

What is the SMILES notation for butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?

The canonical SMILES for butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate is CCCCOC(=O)C(Cc1ccc(OC(=O)N(C)C)cc1)Nc1nc(N(CC)CC)ncc1N(C)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?

The InChIKey is DCSNQUXFCUWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN6O6S/c1-7-10-19-43-29(39)26(20-22-11-15-24(16-12-22)44-31(40)36(4)5)34-28-27(21-33-30(35-28)38(8-2)9-3)37(6)45(41,42)25-17-13-23(32)14-18-25/h11-18,21,26H,7-10,19-20H2,1-6H3,(H,33,34,35).

What are the key properties of butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?

butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate has a molecular weight of 644.77 g/mol, XLogP of 4.71, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate is sourced from PubChem (CID 69047741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).