tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate

C28H29Cl2FN6O4 — CID 138531657

About tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate (PubChem CID 138531657) has the molecular formula C28H29Cl2FN6O4 and a molecular weight of 603.48 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 138531657
• Molecular Formula: C28H29Cl2FN6O4
• Molecular Weight: 603.48 g/mol
• Exact Mass: 602.16
• IUPAC Name: tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2F)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H29Cl2FN6O4/c1-16-14-35(10-11-36(16)27(39)41-28(2,3)4)22-9-8-17(12-21(22)31)33-26-32-13-18-24(34-26)40-15-37(25(18)38)23-19(29)6-5-7-20(23)30/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,32,33,34)/t16-/m1/s1
• InChIKey: SOHDOBSXMLNBMO-MRXNPFEDSA-N
• XLogP: 6.11
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.48
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate (CID 138531657) is tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2F)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is SOHDOBSXMLNBMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H29Cl2FN6O4/c1-16-14-35(10-11-36(16)27(39)41-28(2,3)4)22-9-8-17(12-21(22)31)33-26-32-13-18-24(34-26)40-15-37(25(18)38)23-19(29)6-5-7-20(23)30/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,32,33,34)/t16-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 603.48 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 138531657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).