2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

C25H35N5O — CID 92615344

IUPAC2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CN2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)CC1
InChIInChI=1S/C25H35N5O/c1-19-11-14-30(15-12-19)23(31)18-29-13-7-10-21(17-29)24-22(20-8-5-4-6-9-20)16-26-25(27-24)28(2)3/h4-6,8-9,16,19,21H,7,10-15,17-18H2,1-3H3/t21-/m0/s1
InChIKeyVTITZABVTJNJLY-NRFANRHFSA-N
MW421.59 g/mol
LogP3.65
Rot. Bonds5

About 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 92615344) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID92615344
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CN2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)CC1
InChIInChI=1S/C25H35N5O/c1-19-11-14-30(15-12-19)23(31)18-29-13-7-10-21(17-29)24-22(20-8-5-4-6-9-20)16-26-25(27-24)28(2)3/h4-6,8-9,16,19,21H,7,10-15,17-18H2,1-3H3/t21-/m0/s1
InChIKeyVTITZABVTJNJLY-NRFANRHFSA-N
XLogP3.65
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 110266436
1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082
[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 110266511
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 92617470
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 110266641
4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 92618063
N-[1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 124962169
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 110128751
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
1-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92617363
4-[2-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]morpholine-3,5-dione
CID 110128765

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 92615344) is 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CN2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)CC1.
What is the InChIKey of 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is VTITZABVTJNJLY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H35N5O/c1-19-11-14-30(15-12-19)23(31)18-29-13-7-10-21(17-29)24-22(20-8-5-4-6-9-20)16-26-25(27-24)28(2)3/h4-6,8-9,16,19,21H,7,10-15,17-18H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 421.59 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 92615344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).