N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide

C21H27N5O3 — CID 92638531

IUPACN-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide
SMILESCNc1cc(CN(C)C(=O)COc2ccccc2)nc([C@H]2CCCN2C(C)=O)n1
InChIInChI=1S/C21H27N5O3/c1-15(27)26-11-7-10-18(26)21-23-16(12-19(22-2)24-21)13-25(3)20(28)14-29-17-8-5-4-6-9-17/h4-6,8-9,12,18H,7,10-11,13-14H2,1-3H3,(H,22,23,24)/t18-/m1/s1
InChIKeyPHBCXWITRSQUTR-GOSISDBHSA-N
MW397.48 g/mol
LogP2.24
Rot. Bonds7

About N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide

N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide (PubChem CID 92638531) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide
PubChem CID92638531
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide
SMILESCNc1cc(CN(C)C(=O)COc2ccccc2)nc([C@H]2CCCN2C(C)=O)n1
InChIInChI=1S/C21H27N5O3/c1-15(27)26-11-7-10-18(26)21-23-16(12-19(22-2)24-21)13-25(3)20(28)14-29-17-8-5-4-6-9-17/h4-6,8-9,12,18H,7,10-11,13-14H2,1-3H3,(H,22,23,24)/t18-/m1/s1
InChIKeyPHBCXWITRSQUTR-GOSISDBHSA-N
XLogP2.24
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide
CID 92638474
N-methyl-N-[[6-(methylamino)-2-[(2S)-1-(2-phenoxyacetyl)piperidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 92624243
N-methyl-N-[[6-(methylamino)-2-[1-(3-phenylpropanoyl)piperidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 110259551
N-[[2-[1-(benzenesulfonyl)pyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110092328
1-[2-[4-[(dimethylamino)methyl]-6-(methylamino)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110092358
2-(2-methoxyphenoxy)-1-[2-[4-(methylamino)-6-(methylaminomethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110092362
1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 125009614
N-[[2-(1-acetylpyrrolidin-2-yl)-6-(dimethylamino)pyrimidin-4-yl]methyl]-2-[4-(dimethylamino)phenyl]-N-methylacetamide
CID 110092483
1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 127246927
N-[[2-(1-acetylpyrrolidin-2-yl)-6-(dimethylamino)pyrimidin-4-yl]methyl]-N,2-dimethylpropanamide
CID 110259530
N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 92638511
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124974232

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide?
The IUPAC name of N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide (CID 92638531) is N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide.
What is the SMILES notation for N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide?
The canonical SMILES for N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide is CNc1cc(CN(C)C(=O)COc2ccccc2)nc([C@H]2CCCN2C(C)=O)n1.
What is the InChIKey of N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide?
The InChIKey is PHBCXWITRSQUTR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15(27)26-11-7-10-18(26)21-23-16(12-19(22-2)24-21)13-25(3)20(28)14-29-17-8-5-4-6-9-17/h4-6,8-9,12,18H,7,10-11,13-14H2,1-3H3,(H,22,23,24)/t18-/m1/s1.
What are the key properties of N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide?
N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide has a molecular weight of 397.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide is sourced from PubChem (CID 92638531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).