4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine

C25H30N4O2S — CID 45174456

IUPAC4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine
SMILESCOc1ccc(CN2CCCC(c3nc(SCc4ccccn4)ncc3C)C2)c(OC)c1
InChIInChI=1S/C25H30N4O2S/c1-18-14-27-25(32-17-21-8-4-5-11-26-21)28-24(18)20-7-6-12-29(16-20)15-19-9-10-22(30-2)13-23(19)31-3/h4-5,8-11,13-14,20H,6-7,12,15-17H2,1-3H3
InChIKeyOZPHLMNJPSILIQ-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.87
Rot. Bonds8

About 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine

4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine (PubChem CID 45174456) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine
PubChem CID45174456
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine
SMILESCOc1ccc(CN2CCCC(c3nc(SCc4ccccn4)ncc3C)C2)c(OC)c1
InChIInChI=1S/C25H30N4O2S/c1-18-14-27-25(32-17-21-8-4-5-11-26-21)28-24(18)20-7-6-12-29(16-20)15-19-9-10-22(30-2)13-23(19)31-3/h4-5,8-11,13-14,20H,6-7,12,15-17H2,1-3H3
InChIKeyOZPHLMNJPSILIQ-UHFFFAOYSA-N
XLogP4.87
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45170036
5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
CID 45167404
(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 42406488
[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 45166426
2-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 92594818
(2R)-1-[(3R)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 26356129
4-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidine
CID 42468211
1-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 75493797
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 26332588
2-[(3R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 92608958
4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 92599356

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine?
The IUPAC name of 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine (CID 45174456) is 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine.
What is the SMILES notation for 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine?
The canonical SMILES for 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine is COc1ccc(CN2CCCC(c3nc(SCc4ccccn4)ncc3C)C2)c(OC)c1.
What is the InChIKey of 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine?
The InChIKey is OZPHLMNJPSILIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-18-14-27-25(32-17-21-8-4-5-11-26-21)28-24(18)20-7-6-12-29(16-20)15-19-9-10-22(30-2)13-23(19)31-3/h4-5,8-11,13-14,20H,6-7,12,15-17H2,1-3H3.
What are the key properties of 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine?
4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine has a molecular weight of 450.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine is sourced from PubChem (CID 45174456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).