5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide

C25H30N4O2 — CID 130329592

IUPAC5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide
SMILESCCCCC[C@@H](CNC(=O)c1cc(C)ccc1-c1ncccn1)COc1ccccn1
InChIInChI=1S/C25H30N4O2/c1-3-4-5-9-20(18-31-23-10-6-7-13-26-23)17-29-25(30)22-16-19(2)11-12-21(22)24-27-14-8-15-28-24/h6-8,10-16,20H,3-5,9,17-18H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeySJNHGLJXKNEINP-FQEVSTJZSA-N
MW418.54 g/mol
LogP4.85
Rot. Bonds11

About 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide

5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide (PubChem CID 130329592) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide
PubChem CID130329592
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide
SMILESCCCCC[C@@H](CNC(=O)c1cc(C)ccc1-c1ncccn1)COc1ccccn1
InChIInChI=1S/C25H30N4O2/c1-3-4-5-9-20(18-31-23-10-6-7-13-26-23)17-29-25(30)22-16-19(2)11-12-21(22)24-27-14-8-15-28-24/h6-8,10-16,20H,3-5,9,17-18H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeySJNHGLJXKNEINP-FQEVSTJZSA-N
XLogP4.85
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.85
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-[2-[(5-fluoro-2-pyridinyl)oxymethyl]heptyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 130329578
N-[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]pentyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 143898587
N,5-dimethyl-N-[4-(pyridin-2-yloxymethyl)heptan-3-yl]-2-pyrimidin-2-ylbenzamide
CID 144913737
2-bromo-N-(2-ethylhexyl)-5-methylbenzamide
CID 81109580
N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide
CID 135127661
N-(5,5-dimethylnonan-4-yl)-N,5-dimethyl-2-pyrimidin-2-ylbenzamide
CID 144913789
N-[(2S)-2-ethylhexyl]-2-iodo-4-methylbenzamide
CID 100527557
N-(2-ethylhexyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 3540743
N-[2-(2-hydroxyethyl)pentyl]-2,5-dimethylbenzamide
CID 103725617
2-(2-ethylhexylcarbamoyl)pyridine-3-carboxylic acid
CID 63614926
N-(5,5-dimethylnonan-4-yl)-N,5-dimethyl-2-pyrimidin-2-ylbenzamide;5-fluoro-2-methoxypyridine
CID 144913788
2-butoxypyridine;carbonic acid
CID 159061563

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide?
The IUPAC name of 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide (CID 130329592) is 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide?
The canonical SMILES for 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide is CCCCC[C@@H](CNC(=O)c1cc(C)ccc1-c1ncccn1)COc1ccccn1.
What is the InChIKey of 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide?
The InChIKey is SJNHGLJXKNEINP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-3-4-5-9-20(18-31-23-10-6-7-13-26-23)17-29-25(30)22-16-19(2)11-12-21(22)24-27-14-8-15-28-24/h6-8,10-16,20H,3-5,9,17-18H2,1-2H3,(H,29,30)/t20-/m0/s1.
What are the key properties of 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide?
5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide has a molecular weight of 418.54 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 130329592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).