1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one

C20H26N4O2 — CID 124974232

IUPAC1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCN(C)Cc1ccnc([C@@H]2CCCN2C(=O)CCOc2ccccc2)n1
InChIInChI=1S/C20H26N4O2/c1-23(2)15-16-10-12-21-20(22-16)18-9-6-13-24(18)19(25)11-14-26-17-7-4-3-5-8-17/h3-5,7-8,10,12,18H,6,9,11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyKPJRQPIKESUQCZ-SFHVURJKSA-N
MW354.45 g/mol
LogP2.67
Rot. Bonds7

About 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one

1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 124974232) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
PubChem CID124974232
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCN(C)Cc1ccnc([C@@H]2CCCN2C(=O)CCOc2ccccc2)n1
InChIInChI=1S/C20H26N4O2/c1-23(2)15-16-10-12-21-20(22-16)18-9-6-13-24(18)19(25)11-14-26-17-7-4-3-5-8-17/h3-5,7-8,10,12,18H,6,9,11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyKPJRQPIKESUQCZ-SFHVURJKSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124999557
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 125013326
[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 124979411
[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 110117162
[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124998852
2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110117207
N-[[2-[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 124953617
[(2R)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124993015
2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 137498982
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
1-[2-[(2R)-1-cyclohexylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine
CID 124941723
benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 175062089

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one (CID 124974232) is 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one is CN(C)Cc1ccnc([C@@H]2CCCN2C(=O)CCOc2ccccc2)n1.
What is the InChIKey of 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is KPJRQPIKESUQCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-23(2)15-16-10-12-21-20(22-16)18-9-6-13-24(18)19(25)11-14-26-17-7-4-3-5-8-17/h3-5,7-8,10,12,18H,6,9,11,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 124974232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).