1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one

C19H28N6O — CID 124978443

IUPAC1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESCc1ncc(CN(C)C)c([C@@H]2CCCN2C(=O)CCCn2ccnc2)n1
InChIInChI=1S/C19H28N6O/c1-15-21-12-16(13-23(2)3)19(22-15)17-6-4-10-25(17)18(26)7-5-9-24-11-8-20-14-24/h8,11-12,14,17H,4-7,9-10,13H2,1-3H3/t17-/m0/s1
InChIKeyLTWZBPVGWUPRHF-KRWDZBQOSA-N
MW356.47 g/mol
LogP2.19
Rot. Bonds7

About 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one

1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 124978443) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID124978443
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESCc1ncc(CN(C)C)c([C@@H]2CCCN2C(=O)CCCn2ccnc2)n1
InChIInChI=1S/C19H28N6O/c1-15-21-12-16(13-23(2)3)19(22-15)17-6-4-10-25(17)18(26)7-5-9-24-11-8-20-14-24/h8,11-12,14,17H,4-7,9-10,13H2,1-3H3/t17-/m0/s1
InChIKeyLTWZBPVGWUPRHF-KRWDZBQOSA-N
XLogP2.19
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 110119067
1-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 110116795
4-imidazol-1-yl-1-[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]butan-1-one
CID 124943315
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 125014018
N-[2-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 110116801
[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124957607
[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110116761
2-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 110116753
1-[2-[5-(aminomethyl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 175662611
4-imidazol-1-yl-1-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 124953102
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 70774951
1-[4-[(2R)-1-cyclopentylsulfonylpyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine
CID 124958910

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one (CID 124978443) is 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one is Cc1ncc(CN(C)C)c([C@@H]2CCCN2C(=O)CCCn2ccnc2)n1.
What is the InChIKey of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is LTWZBPVGWUPRHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N6O/c1-15-21-12-16(13-23(2)3)19(22-15)17-6-4-10-25(17)18(26)7-5-9-24-11-8-20-14-24/h8,11-12,14,17H,4-7,9-10,13H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 124978443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).