methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate

C35H41N3O6S — CID 163242645

IUPACmethyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate
SMILESCOCN(c1nc(-c2c(C)cccc2C)cc(C(CCO)c2ccc(C(C)(C)C)cc2)n1)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C35H41N3O6S/c1-23-10-8-11-24(2)32(23)31-21-30(29(18-19-39)25-14-16-27(17-15-25)35(3,4)5)36-34(37-31)38(22-43-6)45(41,42)28-13-9-12-26(20-28)33(40)44-7/h8-17,20-21,29,39H,18-19,22H2,1-7H3
InChIKeyIDAFODQRPIJMQK-UHFFFAOYSA-N
MW631.80 g/mol
LogP6.16
Rot. Bonds11

About methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate

methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate (PubChem CID 163242645) has the molecular formula C35H41N3O6S and a molecular weight of 631.80 g/mol. Its IUPAC name is methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate
PubChem CID163242645
Molecular FormulaC35H41N3O6S
Molecular Weight631.80 g/mol
Exact Mass631.27
IUPAC Namemethyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate
SMILESCOCN(c1nc(-c2c(C)cccc2C)cc(C(CCO)c2ccc(C(C)(C)C)cc2)n1)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C35H41N3O6S/c1-23-10-8-11-24(2)32(23)31-21-30(29(18-19-39)25-14-16-27(17-15-25)35(3,4)5)36-34(37-31)38(22-43-6)45(41,42)28-13-9-12-26(20-28)33(40)44-7/h8-17,20-21,29,39H,18-19,22H2,1-7H3
InChIKeyIDAFODQRPIJMQK-UHFFFAOYSA-N
XLogP6.16
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate 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

[3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium
CID 163242874
methyl 3-[[4-(2,6-dimethylphenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate
CID 163242746
3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244845
3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163246942
methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate
CID 86731584
methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate
CID 51335257
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
methyl 3-[bromo(ethyl)sulfamoyl]benzoate
CID 155615787
methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate
CID 163242748
(4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9171713
methyl 3-[benzyl(ethyl)sulfamoyl]benzoate
CID 31701224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate (CID 163242645) is methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate is COCN(c1nc(-c2c(C)cccc2C)cc(C(CCO)c2ccc(C(C)(C)C)cc2)n1)S(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate?
The InChIKey is IDAFODQRPIJMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O6S/c1-23-10-8-11-24(2)32(23)31-21-30(29(18-19-39)25-14-16-27(17-15-25)35(3,4)5)36-34(37-31)38(22-43-6)45(41,42)28-13-9-12-26(20-28)33(40)44-7/h8-17,20-21,29,39H,18-19,22H2,1-7H3.
What are the key properties of methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate?
methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate has a molecular weight of 631.80 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate is sourced from PubChem (CID 163242645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).