3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C26H38N4O3S — CID 45170840

IUPAC3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCCN(CC)CCC(=O)N1CCCC(c2nc(SCCOC)ncc2-c2cccc(OC)c2)C1
InChIInChI=1S/C26H38N4O3S/c1-5-29(6-2)14-12-24(31)30-13-8-10-21(19-30)25-23(20-9-7-11-22(17-20)33-4)18-27-26(28-25)34-16-15-32-3/h7,9,11,17-18,21H,5-6,8,10,12-16,19H2,1-4H3
InChIKeyXZTNZOKJOUNICH-UHFFFAOYSA-N
MW486.68 g/mol
LogP4.33
Rot. Bonds12

About 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 45170840) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID45170840
Molecular FormulaC26H38N4O3S
Molecular Weight486.68 g/mol
Exact Mass486.27
IUPAC Name3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCCN(CC)CCC(=O)N1CCCC(c2nc(SCCOC)ncc2-c2cccc(OC)c2)C1
InChIInChI=1S/C26H38N4O3S/c1-5-29(6-2)14-12-24(31)30-13-8-10-21(19-30)25-23(20-9-7-11-22(17-20)33-4)18-27-26(28-25)34-16-15-32-3/h7,9,11,17-18,21H,5-6,8,10,12-16,19H2,1-4H3
InChIKeyXZTNZOKJOUNICH-UHFFFAOYSA-N
XLogP4.33
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)-4-piperidin-3-ylpyrimidine
CID 118759426
3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110266496
3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 42238811
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-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 127248735
1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95809371
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45232159
[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92617445
1-[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95806534
1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95806568

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 45170840) is 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is CCN(CC)CCC(=O)N1CCCC(c2nc(SCCOC)ncc2-c2cccc(OC)c2)C1.
What is the InChIKey of 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is XZTNZOKJOUNICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-5-29(6-2)14-12-24(31)30-13-8-10-21(19-30)25-23(20-9-7-11-22(17-20)33-4)18-27-26(28-25)34-16-15-32-3/h7,9,11,17-18,21H,5-6,8,10,12-16,19H2,1-4H3.
What are the key properties of 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 486.68 g/mol, XLogP of 4.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45170840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).