1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one

C21H27ClN4O2 — CID 110266496

IUPAC1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)C1
InChIInChI=1S/C21H27ClN4O2/c1-25(2)21-23-13-18(15-6-4-8-17(22)12-15)20(24-21)16-7-5-10-26(14-16)19(27)9-11-28-3/h4,6,8,12-13,16H,5,7,9-11,14H2,1-3H3
InChIKeyYEEUJQFSSSKCGE-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.61
Rot. Bonds6

About 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one

1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 110266496) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
PubChem CID110266496
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)C1
InChIInChI=1S/C21H27ClN4O2/c1-25(2)21-23-13-18(15-6-4-8-17(22)12-15)20(24-21)16-7-5-10-26(14-16)19(27)9-11-28-3/h4,6,8,12-13,16H,5,7,9-11,14H2,1-3H3
InChIKeyYEEUJQFSSSKCGE-UHFFFAOYSA-N
XLogP3.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
5-(3-chlorophenyl)-4-(1-ethylsulfonylpiperidin-3-yl)-N,N-dimethylpyrimidin-2-amine
CID 110266454
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 124966477
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-ethoxyethanone
CID 124994728
5-(3-chlorophenyl)-N,N-dimethyl-4-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 92617455
1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 92618288
1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
1-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 92616414
1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617378
1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one
CID 175655401

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one (CID 110266496) is 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is YEEUJQFSSSKCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-25(2)21-23-13-18(15-6-4-8-17(22)12-15)20(24-21)16-7-5-10-26(14-16)19(27)9-11-28-3/h4,6,8,12-13,16H,5,7,9-11,14H2,1-3H3.
What are the key properties of 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one?
1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 402.93 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 110266496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).