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

C26H33N3O4 — CID 50764210

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

4-butyl-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]cyclohexane-1-carboxamide (PubChem CID 50764210) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-butyl-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-butyl-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 50764210
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: 4-butyl-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]cyclohexane-1-carboxamide
• SMILES: CCCCC1CCC(C(=O)Nc2ccc(C)c(OCc3cc(=O)n4oc(C)cc4n3)c2)CC1
• InChI: InChI=1S/C26H33N3O4/c1-4-5-6-19-8-10-20(11-9-19)26(31)28-21-12-7-17(2)23(14-21)32-16-22-15-25(30)29-24(27-22)13-18(3)33-29/h7,12-15,19-20H,4-6,8-11,16H2,1-3H3,(H,28,31)
• InChIKey: UIHFVKCMXFHSMN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-butyl-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]cyclohexane-1-carboxamide (CID 50764210) is 4-butyl-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-butyl-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2ccc(C)c(OCc3cc(=O)n4oc(C)cc4n3)c2)CC1.

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

The InChIKey is UIHFVKCMXFHSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-4-5-6-19-8-10-20(11-9-19)26(31)28-21-12-7-17(2)23(14-21)32-16-22-15-25(30)29-24(27-22)13-18(3)33-29/h7,12-15,19-20H,4-6,8-11,16H2,1-3H3,(H,28,31).

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

4-butyl-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]cyclohexane-1-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 50764210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).