1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid

C23H22N4O6 — CID 141107622

IUPAC1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Oc3ccc(OCc4ccccc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H22N4O6/c28-23(29)17-10-12-26(13-11-17)21-20(27(30)31)22(25-15-24-21)33-19-8-6-18(7-9-19)32-14-16-4-2-1-3-5-16/h1-9,15,17H,10-14H2,(H,28,29)
InChIKeyWIFVTNALCBBTHB-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.06
Rot. Bonds8

About 1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 141107622) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID141107622
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Oc3ccc(OCc4ccccc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H22N4O6/c28-23(29)17-10-12-26(13-11-17)21-20(27(30)31)22(25-15-24-21)33-19-8-6-18(7-9-19)32-14-16-4-2-1-3-5-16/h1-9,15,17H,10-14H2,(H,28,29)
InChIKeyWIFVTNALCBBTHB-UHFFFAOYSA-N
XLogP4.06
TPSA127.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 141107622) is 1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(Oc3ccc(OCc4ccccc4)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is WIFVTNALCBBTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c28-23(29)17-10-12-26(13-11-17)21-20(27(30)31)22(25-15-24-21)33-19-8-6-18(7-9-19)32-14-16-4-2-1-3-5-16/h1-9,15,17H,10-14H2,(H,28,29).
What are the key properties of 1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 450.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 141107622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).