tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate

C27H26BrN5O4 — CID 170056553

About tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate

tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate (PubChem CID 170056553) has the molecular formula C27H26BrN5O4 and a molecular weight of 564.44 g/mol. Its IUPAC name is tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 170056553
• Molecular Formula: C27H26BrN5O4
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.12
• IUPAC Name: tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate
• SMILES: CC1CCn2c(ncc(-c3ccc4cc(Oc5ccnc(Br)c5)ccc4n3)c2=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H26BrN5O4/c1-16-10-12-32-24(34)20(15-30-25(32)33(16)26(35)37-27(2,3)4)22-7-5-17-13-18(6-8-21(17)31-22)36-19-9-11-29-23(28)14-19/h5-9,11,13-16H,10,12H2,1-4H3
• InChIKey: JMDSOSCACMFGTL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate?

The IUPAC name of tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate (CID 170056553) is tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate is CC1CCn2c(ncc(-c3ccc4cc(Oc5ccnc(Br)c5)ccc4n3)c2=O)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate?

The InChIKey is JMDSOSCACMFGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O4/c1-16-10-12-32-24(34)20(15-30-25(32)33(16)26(35)37-27(2,3)4)22-7-5-17-13-18(6-8-21(17)31-22)36-19-9-11-29-23(28)14-19/h5-9,11,13-16H,10,12H2,1-4H3.

What are the key properties of tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate?

tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 564.44 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-methyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 170056553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).