N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide

C24H25N5O4 — CID 133274151

About N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 133274151) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide
• PubChem CID: 133274151
• Molecular Formula: C24H25N5O4
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.19
• IUPAC Name: N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide
• SMILES: CCc1cc(NCc2cccc(NC(=O)C3CCCO3)c2)nc(-c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C24H25N5O4/c1-2-18-14-22(28-23(26-18)17-8-10-20(11-9-17)29(31)32)25-15-16-5-3-6-19(13-16)27-24(30)21-7-4-12-33-21/h3,5-6,8-11,13-14,21H,2,4,7,12,15H2,1H3,(H,27,30)(H,25,26,28)
• InChIKey: JUTSQFKZROUADL-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide?

The IUPAC name of N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 133274151) is N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide.

What is the SMILES notation for N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide?

The canonical SMILES for N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide is CCc1cc(NCc2cccc(NC(=O)C3CCCO3)c2)nc(-c2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide?

The InChIKey is JUTSQFKZROUADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-2-18-14-22(28-23(26-18)17-8-10-20(11-9-17)29(31)32)25-15-16-5-3-6-19(13-16)27-24(30)21-7-4-12-33-21/h3,5-6,8-11,13-14,21H,2,4,7,12,15H2,1H3,(H,27,30)(H,25,26,28).

What are the key properties of N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide?

N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 133274151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).