N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide

C32H35BrN4O5 — CID 10153406

About N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide

N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide (PubChem CID 10153406) has the molecular formula C32H35BrN4O5 and a molecular weight of 635.56 g/mol. Its IUPAC name is N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide
• PubChem CID: 10153406
• Molecular Formula: C32H35BrN4O5
• Molecular Weight: 635.56 g/mol
• Exact Mass: 634.18
• IUPAC Name: N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide
• SMILES: COc1nc(NCc2ccccc2Br)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1
• InChI: InChI=1S/C32H35BrN4O5/c1-18-14-22-23(32(4,5)42-31(22,2)3)16-20(18)15-21-12-13-25(41-21)27(38)35-26-28(39-6)36-30(37-29(26)40-7)34-17-19-10-8-9-11-24(19)33/h8-14,16H,15,17H2,1-7H3,(H,35,38)(H,34,36,37)
• InChIKey: PXJANBXZXKZVLA-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 107.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.56
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide (CID 10153406) is N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide is COc1nc(NCc2ccccc2Br)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1.

What is the InChIKey of N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?

The InChIKey is PXJANBXZXKZVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN4O5/c1-18-14-22-23(32(4,5)42-31(22,2)3)16-20(18)15-21-12-13-25(41-21)27(38)35-26-28(39-6)36-30(37-29(26)40-7)34-17-19-10-8-9-11-24(19)33/h8-14,16H,15,17H2,1-7H3,(H,35,38)(H,34,36,37).

What are the key properties of N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?

N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide has a molecular weight of 635.56 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-bromophenyl)methylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 10153406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).