tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate

C25H40ClFN6O6 — CID 86636933

About tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate

tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate (PubChem CID 86636933) has the molecular formula C25H40ClFN6O6 and a molecular weight of 575.08 g/mol. Its IUPAC name is tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate
• PubChem CID: 86636933
• Molecular Formula: C25H40ClFN6O6
• Molecular Weight: 575.08 g/mol
• Exact Mass: 574.27
• IUPAC Name: tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate
• SMILES: C[C@@H]1CN(C)CCN1c1nc(Cl)nc(N(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C25H40ClFN6O6/c1-15-14-30(11)12-13-31(15)17-16(27)18(29-19(26)28-17)32(20(34)37-23(2,3)4)33(21(35)38-24(5,6)7)22(36)39-25(8,9)10/h15H,12-14H2,1-11H3/t15-/m1/s1
• InChIKey: UIXRRBSSQBXGLK-OAHLLOKOSA-N
• XLogP: 5.24
• TPSA: 117.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.08
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate (CID 86636933) is tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate is C[C@@H]1CN(C)CCN1c1nc(Cl)nc(N(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F.

What is the InChIKey of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate?

The InChIKey is UIXRRBSSQBXGLK-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H40ClFN6O6/c1-15-14-30(11)12-13-31(15)17-16(27)18(29-19(26)28-17)32(20(34)37-23(2,3)4)33(21(35)38-24(5,6)7)22(36)39-25(8,9)10/h15H,12-14H2,1-11H3/t15-/m1/s1.

What are the key properties of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate?

tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate has a molecular weight of 575.08 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate is sourced from PubChem (CID 86636933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).