tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate

C34H36BrN7O4 — CID 177334807

About tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate

tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate (PubChem CID 177334807) has the molecular formula C34H36BrN7O4 and a molecular weight of 686.61 g/mol. Its IUPAC name is tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 177334807
• Molecular Formula: C34H36BrN7O4
• Molecular Weight: 686.61 g/mol
• Exact Mass: 685.20
• IUPAC Name: tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate
• SMILES: Cc1cc(Nc2ncnc3cc(Br)c4c(c23)OCC2(CCN(C(=O)OC(C)(C)C)CC2)N4)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C34H36BrN7O4/c1-20-14-21(6-9-27(20)45-22-7-8-26-24(15-22)38-19-41(26)5)39-31-28-25(36-18-37-31)16-23(35)29-30(28)44-17-34(40-29)10-12-42(13-11-34)32(43)46-33(2,3)4/h6-9,14-16,18-19,40H,10-13,17H2,1-5H3,(H,36,37,39)
• InChIKey: BWEVGGMFOZZLOM-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.61
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate (CID 177334807) is tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate is Cc1cc(Nc2ncnc3cc(Br)c4c(c23)OCC2(CCN(C(=O)OC(C)(C)C)CC2)N4)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate?

The InChIKey is BWEVGGMFOZZLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN7O4/c1-20-14-21(6-9-27(20)45-22-7-8-26-24(15-22)38-19-41(26)5)39-31-28-25(36-18-37-31)16-23(35)29-30(28)44-17-34(40-29)10-12-42(13-11-34)32(43)46-33(2,3)4/h6-9,14-16,18-19,40H,10-13,17H2,1-5H3,(H,36,37,39).

What are the key properties of tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate?

tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate has a molecular weight of 686.61 g/mol, XLogP of 7.70, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-10-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]spiro[2,4-dihydropyrimido[4,5-h][1,4]benzoxazine-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 177334807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).