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

C22H28ClN3O4 — CID 122497220

IUPACN-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OC(C)c3ccccc3)c2Cl)C1
InChIInChI=1S/C22H28ClN3O4/c1-14(26-16(3)27)11-28-19-9-17(10-19)12-29-21-20(23)22(25-13-24-21)30-15(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3,(H,26,27)/t14-,15?,17?,19?/m0/s1
InChIKeyXVSTYKVVTLNKKH-XTHYRFMTSA-N
MW433.94 g/mol
LogP3.97
Rot. Bonds10

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

N-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497220) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497220
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OC(C)c3ccccc3)c2Cl)C1
InChIInChI=1S/C22H28ClN3O4/c1-14(26-16(3)27)11-28-19-9-17(10-19)12-29-21-20(23)22(25-13-24-21)30-15(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3,(H,26,27)/t14-,15?,17?,19?/m0/s1
InChIKeyXVSTYKVVTLNKKH-XTHYRFMTSA-N
XLogP3.97
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.97
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-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497220) is N-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OC(C)c3ccccc3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is XVSTYKVVTLNKKH-XTHYRFMTSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-14(26-16(3)27)11-28-19-9-17(10-19)12-29-21-20(23)22(25-13-24-21)30-15(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3,(H,26,27)/t14-,15?,17?,19?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 433.94 g/mol, XLogP of 3.97, 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-(1-phenylethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).