N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C21H26FN3O3 — CID 122497600

IUPACN-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(-c3ccc(F)cc3)c2C)C1
InChIInChI=1S/C21H26FN3O3/c1-13(25-15(3)26)10-27-19-8-16(9-19)11-28-21-14(2)20(23-12-24-21)17-4-6-18(22)7-5-17/h4-7,12-13,16,19H,8-11H2,1-3H3,(H,25,26)/t13-,16?,19?/m0/s1
InChIKeyOPTUPYIJSKZDAG-ISWZSGDOSA-N
MW387.46 g/mol
LogP3.29
Rot. Bonds8

About N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497600) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497600
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC NameN-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(-c3ccc(F)cc3)c2C)C1
InChIInChI=1S/C21H26FN3O3/c1-13(25-15(3)26)10-27-19-8-16(9-19)11-28-21-14(2)20(23-12-24-21)17-4-6-18(22)7-5-17/h4-7,12-13,16,19H,8-11H2,1-3H3,(H,25,26)/t13-,16?,19?/m0/s1
InChIKeyOPTUPYIJSKZDAG-ISWZSGDOSA-N
XLogP3.29
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-quinazolin-4-yloxyacetamide
CID 2104149
N-{3-[4-(2-Isopropoxypyrimidin-5-yloxy)phenyl]-1-methylpropyl}acetamide
CID 49858287
3-[6-[(4-Fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1,2-dihydropyrrol-5-one
CID 135750260
3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-isopropyl-2H-pyrrol-5-one
CID 135829409
N-(3-methylbutan-2-yl)-2-quinazolin-4-yloxyacetamide
CID 4875945
N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303053
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303210
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303212
N-[(1S)-1-[4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643411
N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 90429519
N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 91824878
N-[(1S)-1-[4-[(3R)-1-(2-cyclobutyloxy-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824951

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497600) is N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(-c3ccc(F)cc3)c2C)C1.
What is the InChIKey of N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is OPTUPYIJSKZDAG-ISWZSGDOSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-13(25-15(3)26)10-27-19-8-16(9-19)11-28-21-14(2)20(23-12-24-21)17-4-6-18(22)7-5-17/h4-7,12-13,16,19H,8-11H2,1-3H3,(H,25,26)/t13-,16?,19?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 387.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[6-(4-fluorophenyl)-5-methylpyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).