[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone

C21H28N4O — CID 97190267

IUPAC[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2CCCC[C@H]2c2ccc(CN(C)C)cc2)cn1
InChIInChI=1S/C21H28N4O/c1-4-20-22-13-18(14-23-20)21(26)25-12-6-5-7-19(25)17-10-8-16(9-11-17)15-24(2)3/h8-11,13-14,19H,4-7,12,15H2,1-3H3/t19-/m0/s1
InChIKeyQMAAYEANYHOSAV-IBGZPJMESA-N
MW352.48 g/mol
LogP3.47
Rot. Bonds5

About [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone

[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone (PubChem CID 97190267) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
PubChem CID97190267
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2CCCC[C@H]2c2ccc(CN(C)C)cc2)cn1
InChIInChI=1S/C21H28N4O/c1-4-20-22-13-18(14-23-20)21(26)25-12-6-5-7-19(25)17-10-8-16(9-11-17)15-24(2)3/h8-11,13-14,19H,4-7,12,15H2,1-3H3/t19-/m0/s1
InChIKeyQMAAYEANYHOSAV-IBGZPJMESA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 70709336
(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 176500830
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 70764712
4-[2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 70719498
(4-chloro-1-methylpyrazol-5-yl)-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 70769553
4-[(2R)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
CID 125179783
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 118763717
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one
CID 171139352
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 126436777
[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 99962130

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
The IUPAC name of [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone (CID 97190267) is [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone is CCc1ncc(C(=O)N2CCCC[C@H]2c2ccc(CN(C)C)cc2)cn1.
What is the InChIKey of [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
The InChIKey is QMAAYEANYHOSAV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-20-22-13-18(14-23-20)21(26)25-12-6-5-7-19(25)17-10-8-16(9-11-17)15-24(2)3/h8-11,13-14,19H,4-7,12,15H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone has a molecular weight of 352.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 97190267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).