N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide

C26H29N3O4 — CID 50793993

About N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide

N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide (PubChem CID 50793993) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide
• PubChem CID: 50793993
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide
• SMILES: Cc1cc2nc(COc3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)ccc3C)cc(=O)n2o1
• InChI: InChI=1S/C26H29N3O4/c1-15-3-4-20(28-25(31)26-11-17-6-18(12-26)8-19(7-17)13-26)9-22(15)32-14-21-10-24(30)29-23(27-21)5-16(2)33-29/h3-5,9-10,17-19H,6-8,11-14H2,1-2H3,(H,28,31)
• InChIKey: XPJMPDRTVPWQOU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide?

The IUPAC name of N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide (CID 50793993) is N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide?

The canonical SMILES for N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide is Cc1cc2nc(COc3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)ccc3C)cc(=O)n2o1.

What is the InChIKey of N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide?

The InChIKey is XPJMPDRTVPWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-15-3-4-20(28-25(31)26-11-17-6-18(12-26)8-19(7-17)13-26)9-22(15)32-14-21-10-24(30)29-23(27-21)5-16(2)33-29/h3-5,9-10,17-19H,6-8,11-14H2,1-2H3,(H,28,31).

What are the key properties of N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide?

N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 50793993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).