1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone

C23H22FN3O2 — CID 147426029

IUPAC1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone
SMILESCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Cc2ccc(F)cn2)c(C)n1
InChIInChI=1S/C23H22FN3O2/c1-15-22(13-25-16(2)27-15)29-14-23(17-6-4-3-5-7-17)11-20(23)21(28)10-19-9-8-18(24)12-26-19/h3-9,12-13,20H,10-11,14H2,1-2H3/t20-,23+/m0/s1
InChIKeyDTKHMNOZBZMHEU-NZQKXSOJSA-N
MW391.45 g/mol
LogP3.78
Rot. Bonds7

About 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone

1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 147426029) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone
PubChem CID147426029
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone
SMILESCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Cc2ccc(F)cn2)c(C)n1
InChIInChI=1S/C23H22FN3O2/c1-15-22(13-25-16(2)27-15)29-14-23(17-6-4-3-5-7-17)11-20(23)21(28)10-19-9-8-18(24)12-26-19/h3-9,12-13,20H,10-11,14H2,1-2H3/t20-,23+/m0/s1
InChIKeyDTKHMNOZBZMHEU-NZQKXSOJSA-N
XLogP3.78
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone
CID 158322121
cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
CID 67282857
cis-(1S,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 124652776
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 67283149
cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 67474062
2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
CID 67473848
N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine
CID 170239342
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 67473935
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
CID 67473920
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-(2,3,4,6-tetradeuterio-5-fluorophenyl)cyclopropane-1-carboxamide
CID 172990546
2-(2,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 67282691
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(4-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 150811899

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone (CID 147426029) is 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone is Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Cc2ccc(F)cn2)c(C)n1.
What is the InChIKey of 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone?
The InChIKey is DTKHMNOZBZMHEU-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-15-22(13-25-16(2)27-15)29-14-23(17-6-4-3-5-7-17)11-20(23)21(28)10-19-9-8-18(24)12-26-19/h3-9,12-13,20H,10-11,14H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone?
1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 391.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 147426029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).