2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide

C22H28N4O4 — CID 124971971

IUPAC2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
SMILESCOc1ccc(OC)c(C(=O)N2CCC[C@H](c3nc(C)c(CC(N)=O)c(C)n3)C2)c1
InChIInChI=1S/C22H28N4O4/c1-13-17(11-20(23)27)14(2)25-21(24-13)15-6-5-9-26(12-15)22(28)18-10-16(29-3)7-8-19(18)30-4/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H2,23,27)/t15-/m0/s1
InChIKeyJZXHKHOILHCKOC-HNNXBMFYSA-N
MW412.49 g/mol
LogP2.16
Rot. Bonds6

About 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide

2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide (PubChem CID 124971971) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
PubChem CID124971971
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
SMILESCOc1ccc(OC)c(C(=O)N2CCC[C@H](c3nc(C)c(CC(N)=O)c(C)n3)C2)c1
InChIInChI=1S/C22H28N4O4/c1-13-17(11-20(23)27)14(2)25-21(24-13)15-6-5-9-26(12-15)22(28)18-10-16(29-3)7-8-19(18)30-4/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H2,23,27)/t15-/m0/s1
InChIKeyJZXHKHOILHCKOC-HNNXBMFYSA-N
XLogP2.16
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124994211
2-[2-[1-(2-methoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 110083315
2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
CID 125008205
2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125006080
[3-(aminomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 119464934
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
2-[4,6-dimethyl-2-[1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidin-5-yl]acetamide
CID 110083309
[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 63392981
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120727504
(2,5-dimethoxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62355921

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide?
The IUPAC name of 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide (CID 124971971) is 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide.
What is the SMILES notation for 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide?
The canonical SMILES for 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide is COc1ccc(OC)c(C(=O)N2CCC[C@H](c3nc(C)c(CC(N)=O)c(C)n3)C2)c1.
What is the InChIKey of 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide?
The InChIKey is JZXHKHOILHCKOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13-17(11-20(23)27)14(2)25-21(24-13)15-6-5-9-26(12-15)22(28)18-10-16(29-3)7-8-19(18)30-4/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H2,23,27)/t15-/m0/s1.
What are the key properties of 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide?
2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide is sourced from PubChem (CID 124971971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).