2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide

C22H28N4O4 — CID 124980068

IUPAC2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
SMILESCNC(=O)Cc1c(C)nc([C@H]2CCN(C(=O)c3cccc(OC)c3OC)C2)nc1C
InChIInChI=1S/C22H28N4O4/c1-13-17(11-19(27)23-3)14(2)25-21(24-13)15-9-10-26(12-15)22(28)16-7-6-8-18(29-4)20(16)30-5/h6-8,15H,9-12H2,1-5H3,(H,23,27)/t15-/m0/s1
InChIKeyMGDSQLVZYWXYOQ-HNNXBMFYSA-N
MW412.49 g/mol
LogP2.03
Rot. Bonds6

About 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide

2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide (PubChem CID 124980068) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
PubChem CID124980068
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
SMILESCNC(=O)Cc1c(C)nc([C@H]2CCN(C(=O)c3cccc(OC)c3OC)C2)nc1C
InChIInChI=1S/C22H28N4O4/c1-13-17(11-19(27)23-3)14(2)25-21(24-13)15-9-10-26(12-15)22(28)16-7-6-8-18(29-4)20(16)30-5/h6-8,15H,9-12H2,1-5H3,(H,23,27)/t15-/m0/s1
InChIKeyMGDSQLVZYWXYOQ-HNNXBMFYSA-N
XLogP2.03
TPSA93.65 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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-N-methylacetamide
CID 124967312
2-[2-[1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 110083301
2-[2-[1-(2-ethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
CID 110083324
2-[2-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
CID 125008595
2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 125007909
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
(2,3-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647989
2-[2-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 124963383
2-[2-[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 124963384
2-[2-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 110088478

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide (CID 124980068) is 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide is CNC(=O)Cc1c(C)nc([C@H]2CCN(C(=O)c3cccc(OC)c3OC)C2)nc1C.
What is the InChIKey of 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide?
The InChIKey is MGDSQLVZYWXYOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13-17(11-19(27)23-3)14(2)25-21(24-13)15-9-10-26(12-15)22(28)16-7-6-8-18(29-4)20(16)30-5/h6-8,15H,9-12H2,1-5H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide?
2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide has a molecular weight of 412.49 g/mol, XLogP of 2.03, 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-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide is sourced from PubChem (CID 124980068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).