1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide

C24H23N5O2 — CID 118239431

About 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide

1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide (PubChem CID 118239431) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide
• PubChem CID: 118239431
• Molecular Formula: C24H23N5O2
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.19
• IUPAC Name: 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide
• SMILES: NC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCCCC4)occ12
• InChI: InChI=1S/C24H23N5O2/c25-22(30)17-10-6-9-16-18(17)14-31-21(16)24-28-19-11-4-5-12-26-20(19)23(29-24)27-13-15-7-2-1-3-8-15/h1-3,6-10,14,26H,4-5,11-13H2,(H2,25,30)(H,27,28,29)
• InChIKey: OWPNSNOAIJYLLI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 106.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide?

The IUPAC name of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide (CID 118239431) is 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide.

What is the SMILES notation for 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide?

The canonical SMILES for 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide is NC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCCCC4)occ12.

What is the InChIKey of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide?

The InChIKey is OWPNSNOAIJYLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c25-22(30)17-10-6-9-16-18(17)14-31-21(16)24-28-19-11-4-5-12-26-20(19)23(29-24)27-13-15-7-2-1-3-8-15/h1-3,6-10,14,26H,4-5,11-13H2,(H2,25,30)(H,27,28,29).

What are the key properties of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide?

1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide is sourced from PubChem (CID 118239431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).