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

C21H26FN3O4 — CID 122497633

IUPACN-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccccc3)c2F)C1
InChIInChI=1S/C21H26FN3O4/c1-14(25-15(2)26)10-27-18-8-17(9-18)12-29-21-19(22)20(23-13-24-21)28-11-16-6-4-3-5-7-16/h3-7,13-14,17-18H,8-12H2,1-2H3,(H,25,26)/t14-,17?,18?/m0/s1
InChIKeySKOIGCSWJHYMFS-NNGSBXSVSA-N
MW403.45 g/mol
LogP2.89
Rot. Bonds10

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

N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497633) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497633
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC NameN-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccccc3)c2F)C1
InChIInChI=1S/C21H26FN3O4/c1-14(25-15(2)26)10-27-18-8-17(9-18)12-29-21-19(22)20(23-13-24-21)28-11-16-6-4-3-5-7-16/h3-7,13-14,17-18H,8-12H2,1-2H3,(H,25,26)/t14-,17?,18?/m0/s1
InChIKeySKOIGCSWJHYMFS-NNGSBXSVSA-N
XLogP2.89
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyloxy-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824967
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824968
N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824979
US10150728, Example I-390
CID 122497245
US10150728, Example I-350
CID 122497593
US10150728, Example I-417
CID 122497600
US10150728, Example I-389
CID 122497609
US10150728, Example I-349
CID 122497726
US10150728, Example I-418
CID 122497865
US10150728, Example I-461
CID 122498028
US10150728, Example I-363
CID 122498053
US10150728, Example I-388
CID 122498067

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497633) is N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccccc3)c2F)C1.
What is the InChIKey of N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is SKOIGCSWJHYMFS-NNGSBXSVSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-14(25-15(2)26)10-27-18-8-17(9-18)12-29-21-19(22)20(23-13-24-21)28-11-16-6-4-3-5-7-16/h3-7,13-14,17-18H,8-12H2,1-2H3,(H,25,26)/t14-,17?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 403.45 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).