[(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone

C21H28N4O — CID 95861478

IUPAC[(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCC[C@H]2CCN(C)C)c(-c2ccccc2)n1
InChIInChI=1S/C21H28N4O/c1-16-22-15-19(20(23-16)17-9-5-4-6-10-17)21(26)25-13-8-7-11-18(25)12-14-24(2)3/h4-6,9-10,15,18H,7-8,11-14H2,1-3H3/t18-/m0/s1
InChIKeyAWQVIFVRXOHWJO-SFHVURJKSA-N
MW352.48 g/mol
LogP3.40
Rot. Bonds5

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

[(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone (PubChem CID 95861478) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
PubChem CID95861478
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCC[C@H]2CCN(C)C)c(-c2ccccc2)n1
InChIInChI=1S/C21H28N4O/c1-16-22-15-19(20(23-16)17-9-5-4-6-10-17)21(26)25-13-8-7-11-18(25)12-14-24(2)3/h4-6,9-10,15,18H,7-8,11-14H2,1-3H3/t18-/m0/s1
InChIKeyAWQVIFVRXOHWJO-SFHVURJKSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 70768765
N-[2-[(2S)-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl]acetamide
CID 97117572
[2-(2-hydroxyethyl)piperidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 110887019
(1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 146044886
(2,4-dimethylpyrimidin-5-yl)-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 124994004
[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-[4-(2-methyl-5-propylpyrimidin-4-yl)phenyl]methanone
CID 126431087
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(2R)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97118978
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97118979
(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29339285
3-[(2R)-2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
CID 95895538
4-phenyl-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 110167536
(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone (CID 95861478) is [(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2CCCC[C@H]2CCN(C)C)c(-c2ccccc2)n1.
What is the InChIKey of [(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
The InChIKey is AWQVIFVRXOHWJO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-22-15-19(20(23-16)17-9-5-4-6-10-17)21(26)25-13-8-7-11-18(25)12-14-24(2)3/h4-6,9-10,15,18H,7-8,11-14H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
[(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone has a molecular weight of 352.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 95861478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).