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

C23H30N4O4 — CID 125008205

IUPAC2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1c(C)nc([C@H]2CCN(C(=O)c3ccc(OC)cc3OC)C2)nc1C
InChIInChI=1S/C23H30N4O4/c1-6-24-21(28)12-19-14(2)25-22(26-15(19)3)16-9-10-27(13-16)23(29)18-8-7-17(30-4)11-20(18)31-5/h7-8,11,16H,6,9-10,12-13H2,1-5H3,(H,24,28)/t16-/m0/s1
InChIKeyUTKBLWZKLNHWJK-INIZCTEOSA-N
MW426.52 g/mol
LogP2.42
Rot. Bonds7

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

2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide (PubChem CID 125008205) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
PubChem CID125008205
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1c(C)nc([C@H]2CCN(C(=O)c3ccc(OC)cc3OC)C2)nc1C
InChIInChI=1S/C23H30N4O4/c1-6-24-21(28)12-19-14(2)25-22(26-15(19)3)16-9-10-27(13-16)23(29)18-8-7-17(30-4)11-20(18)31-5/h7-8,11,16H,6,9-10,12-13H2,1-5H3,(H,24,28)/t16-/m0/s1
InChIKeyUTKBLWZKLNHWJK-INIZCTEOSA-N
XLogP2.42
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-[(3S)-1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124971971
2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 125007909
2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 124980068
2-[2-[1-(2-methoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 110083315
N-ethyl-2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125026551
N-ethyl-2-[2-[1-(2-ethylbutanoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110088482
2-[2-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 110088478
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
(2,4-dimethoxyphenyl)-[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 91918435

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide?
The IUPAC name of 2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide (CID 125008205) is 2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide?
The canonical SMILES for 2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide is CCNC(=O)Cc1c(C)nc([C@H]2CCN(C(=O)c3ccc(OC)cc3OC)C2)nc1C.
What is the InChIKey of 2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide?
The InChIKey is UTKBLWZKLNHWJK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-6-24-21(28)12-19-14(2)25-22(26-15(19)3)16-9-10-27(13-16)23(29)18-8-7-17(30-4)11-20(18)31-5/h7-8,11,16H,6,9-10,12-13H2,1-5H3,(H,24,28)/t16-/m0/s1.
What are the key properties of 2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide?
2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide has a molecular weight of 426.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide is sourced from PubChem (CID 125008205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).