[6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone

C26H25N3O5S — CID 150706906

IUPAC[6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone
SMILESCOc1ccc(CN2C=C(c3cc(C(=O)c4ccccc4)nc(S(C)(=O)=O)n3)C=CC2)cc1OC
InChIInChI=1S/C26H25N3O5S/c1-33-23-12-11-18(14-24(23)34-2)16-29-13-7-10-20(17-29)21-15-22(28-26(27-21)35(3,31)32)25(30)19-8-5-4-6-9-19/h4-12,14-15,17H,13,16H2,1-3H3
InChIKeyJNBDGGIMEYACDI-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.54
Rot. Bonds8

About [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone

[6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone (PubChem CID 150706906) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone
PubChem CID150706906
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name[6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone
SMILESCOc1ccc(CN2C=C(c3cc(C(=O)c4ccccc4)nc(S(C)(=O)=O)n3)C=CC2)cc1OC
InChIInChI=1S/C26H25N3O5S/c1-33-23-12-11-18(14-24(23)34-2)16-29-13-7-10-20(17-29)21-15-22(28-26(27-21)35(3,31)32)25(30)19-8-5-4-6-9-19/h4-12,14-15,17H,13,16H2,1-3H3
InChIKeyJNBDGGIMEYACDI-UHFFFAOYSA-N
XLogP3.54
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,6-dimethoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 58872697
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930089
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 51143121
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
CID 11438845
N-[3-(3,4-dimethoxyphenyl)propyl]-N-(trimethylsilylmethyl)benzamide
CID 10620133
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580
2-(4-benzoylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 24979721

Frequently Asked Questions

What is the IUPAC name of [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone?
The IUPAC name of [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone (CID 150706906) is [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone.
What is the SMILES notation for [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone?
The canonical SMILES for [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone is COc1ccc(CN2C=C(c3cc(C(=O)c4ccccc4)nc(S(C)(=O)=O)n3)C=CC2)cc1OC.
What is the InChIKey of [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone?
The InChIKey is JNBDGGIMEYACDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-33-23-12-11-18(14-24(23)34-2)16-29-13-7-10-20(17-29)21-15-22(28-26(27-21)35(3,31)32)25(30)19-8-5-4-6-9-19/h4-12,14-15,17H,13,16H2,1-3H3.
What are the key properties of [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone?
[6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone has a molecular weight of 491.57 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone is sourced from PubChem (CID 150706906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).