2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one

C22H25N5O2S — CID 136766163

IUPAC2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(C3CCN(Cc4cnc(SC)nc4)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H25N5O2S/c1-29-18-5-3-17(4-6-18)21-25-19(11-20(28)26-21)16-7-9-27(10-8-16)14-15-12-23-22(30-2)24-13-15/h3-6,11-13,16H,7-10,14H2,1-2H3,(H,25,26,28)
InChIKeyZZRMMCWRPBDVGN-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.34
Rot. Bonds6

About 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one

2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one (PubChem CID 136766163) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
PubChem CID136766163
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(C3CCN(Cc4cnc(SC)nc4)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H25N5O2S/c1-29-18-5-3-17(4-6-18)21-25-19(11-20(28)26-21)16-7-9-27(10-8-16)14-15-12-23-22(30-2)24-13-15/h3-6,11-13,16H,7-10,14H2,1-2H3,(H,25,26,28)
InChIKeyZZRMMCWRPBDVGN-UHFFFAOYSA-N
XLogP3.34
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 136766157
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136766161
4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136735534
4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765581
2-pyridin-3-yl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797457
4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136797459
2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136766167
2-pyridin-2-yl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136765588
4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765591
4-[(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136735250
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-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136673441

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one (CID 136766163) is 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one is COc1ccc(-c2nc(C3CCN(Cc4cnc(SC)nc4)CC3)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one?
The InChIKey is ZZRMMCWRPBDVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-29-18-5-3-17(4-6-18)21-25-19(11-20(28)26-21)16-7-9-27(10-8-16)14-15-12-23-22(30-2)24-13-15/h3-6,11-13,16H,7-10,14H2,1-2H3,(H,25,26,28).
What are the key properties of 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one?
2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one has a molecular weight of 423.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136766163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).