2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide

C25H36N4O2 — CID 124978436

IUPAC2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc(CN2CC[C@@H](c3nc(C)c(CC(=O)NC(C)C)c(C)n3)C2)c(C)c1C
InChIInChI=1S/C25H36N4O2/c1-15(2)26-24(30)12-22-18(5)27-25(28-19(22)6)21-10-11-29(14-21)13-20-8-9-23(31-7)17(4)16(20)3/h8-9,15,21H,10-14H2,1-7H3,(H,26,30)/t21-/m1/s1
InChIKeyLTVNMNRMLSCTGJ-OAQYLSRUSA-N
MW424.59 g/mol
LogP3.78
Rot. Bonds7

About 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide

2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide (PubChem CID 124978436) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
PubChem CID124978436
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc(CN2CC[C@@H](c3nc(C)c(CC(=O)NC(C)C)c(C)n3)C2)c(C)c1C
InChIInChI=1S/C25H36N4O2/c1-15(2)26-24(30)12-22-18(5)27-25(28-19(22)6)21-10-11-29(14-21)13-20-8-9-23(31-7)17(4)16(20)3/h8-9,15,21H,10-14H2,1-7H3,(H,26,30)/t21-/m1/s1
InChIKeyLTVNMNRMLSCTGJ-OAQYLSRUSA-N
XLogP3.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3S)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-ethylacetamide
CID 125008205
(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperidine
CID 26458710
2-[2-[(3S)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 124980068
2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
CID 124961099
2-[2-[1-(2-methoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 110083315
2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 125007909
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
2-[2-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 124963383
4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56741932
N-cyclohexyl-2-[2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125021463
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide (CID 124978436) is 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide is COc1ccc(CN2CC[C@@H](c3nc(C)c(CC(=O)NC(C)C)c(C)n3)C2)c(C)c1C.
What is the InChIKey of 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
The InChIKey is LTVNMNRMLSCTGJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-15(2)26-24(30)12-22-18(5)27-25(28-19(22)6)21-10-11-29(14-21)13-20-8-9-23(31-7)17(4)16(20)3/h8-9,15,21H,10-14H2,1-7H3,(H,26,30)/t21-/m1/s1.
What are the key properties of 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide has a molecular weight of 424.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 124978436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).