2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C23H30N4O3 — CID 125007909

IUPAC2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCCC(=O)N1CC[C@H](c2nc(C)c(CC(=O)NCc3cccc(OC)c3)c(C)n2)C1
InChIInChI=1S/C23H30N4O3/c1-5-22(29)27-10-9-18(14-27)23-25-15(2)20(16(3)26-23)12-21(28)24-13-17-7-6-8-19(11-17)30-4/h6-8,11,18H,5,9-10,12-14H2,1-4H3,(H,24,28)/t18-/m0/s1
InChIKeyURCSVPATHFJKRZ-SFHVURJKSA-N
MW410.52 g/mol
LogP2.69
Rot. Bonds7

About 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 125007909) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID125007909
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCCC(=O)N1CC[C@H](c2nc(C)c(CC(=O)NCc3cccc(OC)c3)c(C)n2)C1
InChIInChI=1S/C23H30N4O3/c1-5-22(29)27-10-9-18(14-27)23-25-15(2)20(16(3)26-23)12-21(28)24-13-17-7-6-8-19(11-17)30-4/h6-8,11,18H,5,9-10,12-14H2,1-4H3,(H,24,28)/t18-/m0/s1
InChIKeyURCSVPATHFJKRZ-SFHVURJKSA-N
XLogP2.69
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 124959646
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92637888
2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
CID 125008205
N-cyclopropyl-2-[2-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124987605
3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 124946689
2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 125011438
2-[(3R)-1-(cyclopentanecarbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639401
2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 124980068
1-[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110270128

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 125007909) is 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is CCC(=O)N1CC[C@H](c2nc(C)c(CC(=O)NCc3cccc(OC)c3)c(C)n2)C1.
What is the InChIKey of 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is URCSVPATHFJKRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-5-22(29)27-10-9-18(14-27)23-25-15(2)20(16(3)26-23)12-21(28)24-13-17-7-6-8-19(11-17)30-4/h6-8,11,18H,5,9-10,12-14H2,1-4H3,(H,24,28)/t18-/m0/s1.
What are the key properties of 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 410.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 125007909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).