4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one

C21H24N6OS — CID 136765581

IUPAC4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCCSc1ncc(CN2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cn1
InChIInChI=1S/C21H24N6OS/c1-2-29-21-23-11-15(12-24-21)14-27-8-5-16(6-9-27)18-10-19(28)26-20(25-18)17-4-3-7-22-13-17/h3-4,7,10-13,16H,2,5-6,8-9,14H2,1H3,(H,25,26,28)
InChIKeyGDCUBRUWJCKXMG-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.11
Rot. Bonds6

About 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one

4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136765581) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136765581
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCCSc1ncc(CN2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cn1
InChIInChI=1S/C21H24N6OS/c1-2-29-21-23-11-15(12-24-21)14-27-8-5-16(6-9-27)18-10-19(28)26-20(25-18)17-4-3-7-22-13-17/h3-4,7,10-13,16H,2,5-6,8-9,14H2,1H3,(H,25,26,28)
InChIKeyGDCUBRUWJCKXMG-UHFFFAOYSA-N
XLogP3.11
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-pyridin-3-yl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797457
4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136673456
4-[1-(cyclohexylmethyl)piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136673443
4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765570
2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136766163
4-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765574
4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136797459
4-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765752
4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765736
2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136766167
2-pyridin-3-yl-4-[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673538
4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858531

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (CID 136765581) is 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is CCSc1ncc(CN2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cn1.
What is the InChIKey of 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is GDCUBRUWJCKXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-2-29-21-23-11-15(12-24-21)14-27-8-5-16(6-9-27)18-10-19(28)26-20(25-18)17-4-3-7-22-13-17/h3-4,7,10-13,16H,2,5-6,8-9,14H2,1H3,(H,25,26,28).
What are the key properties of 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 408.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136765581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).