N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide

C20H20N4O5 — CID 55852614

About N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide

N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55852614) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 55852614
• Molecular Formula: C20H20N4O5
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.14
• IUPAC Name: N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC1(C)Cc2cccc(OCCNC(=O)c3cnc4[nH]c(=O)[nH]c(=O)c4c3)c2O1
• InChI: InChI=1S/C20H20N4O5/c1-20(2)9-11-4-3-5-14(15(11)29-20)28-7-6-21-17(25)12-8-13-16(22-10-12)23-19(27)24-18(13)26/h3-5,8,10H,6-7,9H2,1-2H3,(H,21,25)(H2,22,23,24,26,27)
• InChIKey: ZILIGTKUXDYMPX-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 126.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide (CID 55852614) is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide is CC1(C)Cc2cccc(OCCNC(=O)c3cnc4[nH]c(=O)[nH]c(=O)c4c3)c2O1.

What is the InChIKey of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is ZILIGTKUXDYMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-20(2)9-11-4-3-5-14(15(11)29-20)28-7-6-21-17(25)12-8-13-16(22-10-12)23-19(27)24-18(13)26/h3-5,8,10H,6-7,9H2,1-2H3,(H,21,25)(H2,22,23,24,26,27).

What are the key properties of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?

N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55852614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).