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

C30H32N5O6P — CID 141235611

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

butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate (PubChem CID 141235611) has the molecular formula C30H32N5O6P and a molecular weight of 589.59 g/mol. Its IUPAC name is butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
• PubChem CID: 141235611
• Molecular Formula: C30H32N5O6P
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.21
• IUPAC Name: butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-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(-c3ccc(OC)cc3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H32N5O6P/c1-3-4-18-41-30(38)35-16-14-34(15-17-35)29(37)26(20-42-39)33-28(36)25-19-24(21-10-12-23(40-2)13-11-21)31-27(32-25)22-8-6-5-7-9-22/h5-13,19,26H,3-4,14-18H2,1-2H3,(H,33,36)/t26-/m0/s1
• InChIKey: COHMUTPAHOBNRR-SANMLTNESA-N
• XLogP: 4.25
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate (CID 141235611) is butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-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(-c3ccc(OC)cc3)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is COHMUTPAHOBNRR-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N5O6P/c1-3-4-18-41-30(38)35-16-14-34(15-17-35)29(37)26(20-42-39)33-28(36)25-19-24(21-10-12-23(40-2)13-11-21)31-27(32-25)22-8-6-5-7-9-22/h5-13,19,26H,3-4,14-18H2,1-2H3,(H,33,36)/t26-/m0/s1.

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

butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate has a molecular weight of 589.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2R)-2-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 141235611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).