N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C21H26ClN3O4 — CID 122497825

IUPACN-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(COc3ccccc3)c2Cl)C1
InChIInChI=1S/C21H26ClN3O4/c1-14(25-15(2)26)10-27-18-8-16(9-18)11-29-21-20(22)19(23-13-24-21)12-28-17-6-4-3-5-7-17/h3-7,13-14,16,18H,8-12H2,1-2H3,(H,25,26)/t14-,16?,18?/m0/s1
InChIKeyGTFTYGCZNVHHKF-NXVRBGIVSA-N
MW419.91 g/mol
LogP3.41
Rot. Bonds10

About N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497825) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497825
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(COc3ccccc3)c2Cl)C1
InChIInChI=1S/C21H26ClN3O4/c1-14(25-15(2)26)10-27-18-8-16(9-18)11-29-21-20(22)19(23-13-24-21)12-28-17-6-4-3-5-7-17/h3-7,13-14,16,18H,8-12H2,1-2H3,(H,25,26)/t14-,16?,18?/m0/s1
InChIKeyGTFTYGCZNVHHKF-NXVRBGIVSA-N
XLogP3.41
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497825) is N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(COc3ccccc3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is GTFTYGCZNVHHKF-NXVRBGIVSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-14(25-15(2)26)10-27-18-8-16(9-18)11-29-21-20(22)19(23-13-24-21)12-28-17-6-4-3-5-7-17/h3-7,13-14,16,18H,8-12H2,1-2H3,(H,25,26)/t14-,16?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 419.91 g/mol, XLogP of 3.41, 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-chloro-6-(phenoxymethyl)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).