N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide

C26H31FN4O2 — CID 135127661

IUPACN-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide
SMILESCCCC(COc1ccc(F)cn1)C(CC)N(C)C(=O)c1cc(C)ccc1-c1ncccn1
InChIInChI=1S/C26H31FN4O2/c1-5-8-19(17-33-24-12-10-20(27)16-30-24)23(6-2)31(4)26(32)22-15-18(3)9-11-21(22)25-28-13-7-14-29-25/h7,9-16,19,23H,5-6,8,17H2,1-4H3
InChIKeyMJGYBTRCWDQNFG-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.33
Rot. Bonds10

About N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide

N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide (PubChem CID 135127661) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide
PubChem CID135127661
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC NameN-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide
SMILESCCCC(COc1ccc(F)cn1)C(CC)N(C)C(=O)c1cc(C)ccc1-c1ncccn1
InChIInChI=1S/C26H31FN4O2/c1-5-8-19(17-33-24-12-10-20(27)16-30-24)23(6-2)31(4)26(32)22-15-18(3)9-11-21(22)25-28-13-7-14-29-25/h7,9-16,19,23H,5-6,8,17H2,1-4H3
InChIKeyMJGYBTRCWDQNFG-UHFFFAOYSA-N
XLogP5.33
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,5-dimethyl-N-[4-(pyridin-2-yloxymethyl)heptan-3-yl]-2-pyrimidin-2-ylbenzamide
CID 144913737
N-(5,5-dimethylnonan-4-yl)-N,5-dimethyl-2-pyrimidin-2-ylbenzamide;5-fluoro-2-methoxypyridine
CID 144913788
N-[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]pentyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 143898587
N-[2-[(5-fluoro-2-pyridinyl)oxymethyl]heptyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 130329578
N-(5,5-dimethylnonan-4-yl)-N,5-dimethyl-2-pyrimidin-2-ylbenzamide
CID 144913789
N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 157137244
[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
5-methyl-N-[(2S)-2-(pyridin-2-yloxymethyl)heptyl]-2-pyrimidin-2-ylbenzamide
CID 130329592
[(1S)-4-[(dimethyl-λ3-iodanyl)methyl]-1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 145260083
N-ethyl-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577208
N-[(2S)-1-[[5-(1,1-difluoroethoxy)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 161135253
1-(5-fluoro-2-pyrimidin-2-ylphenyl)ethanone
CID 90250687

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide (CID 135127661) is N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide is CCCC(COc1ccc(F)cn1)C(CC)N(C)C(=O)c1cc(C)ccc1-c1ncccn1.
What is the InChIKey of N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide?
The InChIKey is MJGYBTRCWDQNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-5-8-19(17-33-24-12-10-20(27)16-30-24)23(6-2)31(4)26(32)22-15-18(3)9-11-21(22)25-28-13-7-14-29-25/h7,9-16,19,23H,5-6,8,17H2,1-4H3.
What are the key properties of N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide?
N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide has a molecular weight of 450.56 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 135127661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).