7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide

C42H36Br2F2N8O11S — CID 158486194

About 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide

7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 158486194) has the molecular formula C42H36Br2F2N8O11S and a molecular weight of 1058.67 g/mol. Its IUPAC name is 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 158486194
• Molecular Formula: C42H36Br2F2N8O11S
• Molecular Weight: 1058.67 g/mol
• Exact Mass: 1056.06
• IUPAC Name: 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cn2c1=O.COCCOc1cnc2ccc(Br)cn2c1=O.O=c1c(O)cnc2ccc(Br)cn12
• InChI: InChI=1S/C23H20F2N4O6S.C11H11BrN2O3.C8H5BrN2O2/c1-33-7-8-35-19-12-26-21-6-3-14(13-29(21)23(19)30)15-9-18(22(34-2)27-11-15)28-36(31,32)20-5-4-16(24)10-17(20)25;1-16-4-5-17-9-6-13-10-3-2-8(12)7-14(10)11(9)15;9-5-1-2-7-10-3-6(12)8(13)11(7)4-5/h3-6,9-13,28H,7-8H2,1-2H3;2-3,6-7H,4-5H2,1H3;1-4,12H
• InChIKey: HICYNOKKPSZIJG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 228.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.67
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide (CID 158486194) is 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide is COCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cn2c1=O.COCCOc1cnc2ccc(Br)cn2c1=O.O=c1c(O)cnc2ccc(Br)cn12.

What is the InChIKey of 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is HICYNOKKPSZIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O6S.C11H11BrN2O3.C8H5BrN2O2/c1-33-7-8-35-19-12-26-21-6-3-14(13-29(21)23(19)30)15-9-18(22(34-2)27-11-15)28-36(31,32)20-5-4-16(24)10-17(20)25;1-16-4-5-17-9-6-13-10-3-2-8(12)7-14(10)11(9)15;9-5-1-2-7-10-3-6(12)8(13)11(7)4-5/h3-6,9-13,28H,7-8H2,1-2H3;2-3,6-7H,4-5H2,1H3;1-4,12H.

What are the key properties of 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?

7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 1058.67 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 158486194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).