[[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate

C25H28N4O5 — CID 177180750

IUPAC[[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate
SMILESCOC(=O)C(CCCCNc1nccc(OCc2ccccc2)n1)NOC(=O)c1ccccc1
InChIInChI=1S/C25H28N4O5/c1-32-24(31)21(29-34-23(30)20-12-6-3-7-13-20)14-8-9-16-26-25-27-17-15-22(28-25)33-18-19-10-4-2-5-11-19/h2-7,10-13,15,17,21,29H,8-9,14,16,18H2,1H3,(H,26,27,28)
InChIKeyXQFAFRYLZJGCPM-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.54
Rot. Bonds13

About [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate

[[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate (PubChem CID 177180750) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate.

Molecular Properties

Compound Name[[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate
PubChem CID177180750
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name[[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate
SMILESCOC(=O)C(CCCCNc1nccc(OCc2ccccc2)n1)NOC(=O)c1ccccc1
InChIInChI=1S/C25H28N4O5/c1-32-24(31)21(29-34-23(30)20-12-6-3-7-13-20)14-8-9-16-26-25-27-17-15-22(28-25)33-18-19-10-4-2-5-11-19/h2-7,10-13,15,17,21,29H,8-9,14,16,18H2,1H3,(H,26,27,28)
InChIKeyXQFAFRYLZJGCPM-UHFFFAOYSA-N
XLogP3.54
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate?
The IUPAC name of [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate (CID 177180750) is [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate.
What is the SMILES notation for [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate?
The canonical SMILES for [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate is COC(=O)C(CCCCNc1nccc(OCc2ccccc2)n1)NOC(=O)c1ccccc1.
What is the InChIKey of [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate?
The InChIKey is XQFAFRYLZJGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-32-24(31)21(29-34-23(30)20-12-6-3-7-13-20)14-8-9-16-26-25-27-17-15-22(28-25)33-18-19-10-4-2-5-11-19/h2-7,10-13,15,17,21,29H,8-9,14,16,18H2,1H3,(H,26,27,28).
What are the key properties of [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate?
[[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate has a molecular weight of 464.52 g/mol, XLogP of 3.54, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate is sourced from PubChem (CID 177180750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).