cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone

C21H25N3O3 — CID 95822246

IUPACcyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Oc2cc(C)nc([C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1
InChIInChI=1S/C21H25N3O3/c1-14-12-19(27-18-9-7-17(26-2)8-10-18)23-20(22-14)16-4-3-11-24(13-16)21(25)15-5-6-15/h7-10,12,15-16H,3-6,11,13H2,1-2H3/t16-/m0/s1
InChIKeyAUFMSHCHMURUBD-INIZCTEOSA-N
MW367.45 g/mol
LogP3.70
Rot. Bonds5

About cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone

cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 95822246) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID95822246
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namecyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Oc2cc(C)nc([C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1
InChIInChI=1S/C21H25N3O3/c1-14-12-19(27-18-9-7-17(26-2)8-10-18)23-20(22-14)16-4-3-11-24(13-16)21(25)15-5-6-15/h7-10,12,15-16H,3-6,11,13H2,1-2H3/t16-/m0/s1
InChIKeyAUFMSHCHMURUBD-INIZCTEOSA-N
XLogP3.70
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(2R)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 95843562
1-[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110270128
cyclopropyl-[(3R)-3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone
CID 95822243
1-[3-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110256208
1-[3-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110256190
[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110270342
4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide
CID 175656198
1-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95843343
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
2-amino-1-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95844195
[(2R)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 95843599

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone (CID 95822246) is cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone is COc1ccc(Oc2cc(C)nc([C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1.
What is the InChIKey of cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is AUFMSHCHMURUBD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-12-19(27-18-9-7-17(26-2)8-10-18)23-20(22-14)16-4-3-11-24(13-16)21(25)15-5-6-15/h7-10,12,15-16H,3-6,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 367.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95822246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).