butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate

C25H30N5O7P — CID 141235607

About butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate

butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate (PubChem CID 141235607) has the molecular formula C25H30N5O7P and a molecular weight of 543.52 g/mol. Its IUPAC name is butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
• PubChem CID: 141235607
• Molecular Formula: C25H30N5O7P
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.19
• IUPAC Name: butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](C#P=O)NC(=O)c2cc(OCCO)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C25H30N5O7P/c1-2-3-14-37-25(34)30-11-9-29(10-12-30)24(33)20(17-38-35)27-23(32)19-16-21(36-15-13-31)28-22(26-19)18-7-5-4-6-8-18/h4-8,16,20,31H,2-3,9-15H2,1H3,(H,27,32)/t20-/m0/s1
• InChIKey: AIUKCODORUISAT-FQEVSTJZSA-N
• XLogP: 1.94
• TPSA: 151.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate (CID 141235607) is butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](C#P=O)NC(=O)c2cc(OCCO)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate?

The InChIKey is AIUKCODORUISAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N5O7P/c1-2-3-14-37-25(34)30-11-9-29(10-12-30)24(33)20(17-38-35)27-23(32)19-16-21(36-15-13-31)28-22(26-19)18-7-5-4-6-8-18/h4-8,16,20,31H,2-3,9-15H2,1H3,(H,27,32)/t20-/m0/s1.

What are the key properties of butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate?

butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate has a molecular weight of 543.52 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2R)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 141235607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).