tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C25H36IN5O5 — CID 172742686

About tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 172742686) has the molecular formula C25H36IN5O5 and a molecular weight of 613.50 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• PubChem CID: 172742686
• Molecular Formula: C25H36IN5O5
• Molecular Weight: 613.50 g/mol
• Exact Mass: 613.18
• IUPAC Name: tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• SMILES: CC(c1ccc(C2(I)N=CC(=O)C(N)=N2)cc1)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H36IN5O5/c1-16(17-9-11-18(12-10-17)25(26)29-15-19(32)20(27)30-25)31(22(34)36-24(5,6)7)14-8-13-28-21(33)35-23(2,3)4/h9-12,15-16H,8,13-14H2,1-7H3,(H2,27,30)(H,28,33)
• InChIKey: JHRJQNGCAJNFOI-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 135.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.50
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 172742686) is tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(c1ccc(C2(I)N=CC(=O)C(N)=N2)cc1)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The InChIKey is JHRJQNGCAJNFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36IN5O5/c1-16(17-9-11-18(12-10-17)25(26)29-15-19(32)20(27)30-25)31(22(34)36-24(5,6)7)14-8-13-28-21(33)35-23(2,3)4/h9-12,15-16H,8,13-14H2,1-7H3,(H2,27,30)(H,28,33).

What are the key properties of tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 613.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(4-amino-2-iodo-5-oxopyrimidin-2-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 172742686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).