2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone

C21H28N4O — CID 95463526

IUPAC2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone
SMILESCc1nc(N)nc(C)c1CC(=O)N1CCC[C@H](CCc2ccccc2)C1
InChIInChI=1S/C21H28N4O/c1-15-19(16(2)24-21(22)23-15)13-20(26)25-12-6-9-18(14-25)11-10-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3,(H2,22,23,24)/t18-/m1/s1
InChIKeyZAWGPVNPIGZGOC-GOSISDBHSA-N
MW352.48 g/mol
LogP3.09
Rot. Bonds5

About 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone

2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone (PubChem CID 95463526) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone
PubChem CID95463526
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone
SMILESCc1nc(N)nc(C)c1CC(=O)N1CCC[C@H](CCc2ccccc2)C1
InChIInChI=1S/C21H28N4O/c1-15-19(16(2)24-21(22)23-15)13-20(26)25-12-6-9-18(14-25)11-10-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3,(H2,22,23,24)/t18-/m1/s1
InChIKeyZAWGPVNPIGZGOC-GOSISDBHSA-N
XLogP3.09
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 56877144
1-[1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-3-yl]-2-phenylethanone
CID 70712573
(4-methylthiadiazol-5-yl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 25380199
(1-aminocyclobutyl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 95556760
(4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 42245013
2-[4,6-dimethyl-2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]-1-piperidin-1-ylethanone
CID 110083249
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone
CID 45216750
methyl 5-oxo-5-[(3R)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459961
methyl 5-oxo-5-[(3S)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459965
1-[3-(aminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119465087
1-[2-oxo-2-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 42216671
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone (CID 95463526) is 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone is Cc1nc(N)nc(C)c1CC(=O)N1CCC[C@H](CCc2ccccc2)C1.
What is the InChIKey of 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone?
The InChIKey is ZAWGPVNPIGZGOC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15-19(16(2)24-21(22)23-15)13-20(26)25-12-6-9-18(14-25)11-10-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3,(H2,22,23,24)/t18-/m1/s1.
What are the key properties of 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone?
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone has a molecular weight of 352.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95463526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).