3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide

C23H25N3O3 — CID 53011517

IUPAC3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cccc(Oc2cc(-c3ccc(OC)cc3)ncn2)c1
InChIInChI=1S/C23H25N3O3/c1-3-4-5-13-24-23(27)18-7-6-8-20(14-18)29-22-15-21(25-16-26-22)17-9-11-19(28-2)12-10-17/h6-12,14-16H,3-5,13H2,1-2H3,(H,24,27)
InChIKeyBJRUISGJZLSMMM-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.86
Rot. Bonds9

About 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide

3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide (PubChem CID 53011517) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide.

Molecular Properties

Compound Name3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide
PubChem CID53011517
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cccc(Oc2cc(-c3ccc(OC)cc3)ncn2)c1
InChIInChI=1S/C23H25N3O3/c1-3-4-5-13-24-23(27)18-7-6-8-20(14-18)29-22-15-21(25-16-26-22)17-9-11-19(28-2)12-10-17/h6-12,14-16H,3-5,13H2,1-2H3,(H,24,27)
InChIKeyBJRUISGJZLSMMM-UHFFFAOYSA-N
XLogP4.86
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pentyl-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53021376
N-(3-ethoxypropyl)-4-[6-(3-methoxyphenoxy)pyrimidin-4-yl]benzamide
CID 53021136
3-[6-(3-methoxyphenoxy)pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53021261
3-methoxy-N-tridecylbenzamide
CID 139819898
N-hexyl-3-pyridin-2-yloxybenzamide
CID 90596510
N-octyl-3-pyridin-2-yloxybenzamide
CID 90596511
N-[(2,5-dimethoxyphenyl)methyl]-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53011552
3-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]benzamide
CID 53115145
N-[(4-methylphenyl)methyl]-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53021388
N-(3-methoxyphenyl)-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53021368
N-butan-2-yl-3-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide
CID 53021179
3-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]benzamide
CID 53021217

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide?
The IUPAC name of 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide (CID 53011517) is 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide.
What is the SMILES notation for 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide?
The canonical SMILES for 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide is CCCCCNC(=O)c1cccc(Oc2cc(-c3ccc(OC)cc3)ncn2)c1.
What is the InChIKey of 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide?
The InChIKey is BJRUISGJZLSMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-4-5-13-24-23(27)18-7-6-8-20(14-18)29-22-15-21(25-16-26-22)17-9-11-19(28-2)12-10-17/h6-12,14-16H,3-5,13H2,1-2H3,(H,24,27).
What are the key properties of 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide?
3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide has a molecular weight of 391.47 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-pentylbenzamide is sourced from PubChem (CID 53011517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).