[3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium

C35H41N6O5S+ — CID 163242874

IUPAC[3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium
SMILESCOCN(c1nc(-c2c(C)cccc2C)cc(C(CCN=[N+]=N)c2ccc(C(C)(C)C)cc2)n1)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C35H41N6O5S/c1-23-10-8-11-24(2)32(23)31-21-30(29(18-19-37-40-36)25-14-16-27(17-15-25)35(3,4)5)38-34(39-31)41(22-45-6)47(43,44)28-13-9-12-26(20-28)33(42)46-7/h8-17,20-21,29,36H,18-19,22H2,1-7H3/q+1
InChIKeyFWAPTCRWDJYNQZ-UHFFFAOYSA-N
MW657.82 g/mol
LogP6.72
Rot. Bonds12

About [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium

[3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium (PubChem CID 163242874) has the molecular formula C35H41N6O5S+ and a molecular weight of 657.82 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium
PubChem CID163242874
Molecular FormulaC35H41N6O5S+
Molecular Weight657.82 g/mol
Exact Mass657.29
IUPAC Name[3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium
SMILESCOCN(c1nc(-c2c(C)cccc2C)cc(C(CCN=[N+]=N)c2ccc(C(C)(C)C)cc2)n1)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C35H41N6O5S/c1-23-10-8-11-24(2)32(23)31-21-30(29(18-19-37-40-36)25-14-16-27(17-15-25)35(3,4)5)38-34(39-31)41(22-45-6)47(43,44)28-13-9-12-26(20-28)33(42)46-7/h8-17,20-21,29,36H,18-19,22H2,1-7H3/q+1
InChIKeyFWAPTCRWDJYNQZ-UHFFFAOYSA-N
XLogP6.72
TPSA149.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium with MolForge

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Related Compounds

methyl 3-[[4-[1-(4-tert-butylphenyl)-3-hydroxypropyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-(methoxymethyl)sulfamoyl]benzoate
CID 163242645
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 [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium?
The IUPAC name of [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium (CID 163242874) is [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium.
What is the SMILES notation for [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium?
The canonical SMILES for [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium is COCN(c1nc(-c2c(C)cccc2C)cc(C(CCN=[N+]=N)c2ccc(C(C)(C)C)cc2)n1)S(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium?
The InChIKey is FWAPTCRWDJYNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N6O5S/c1-23-10-8-11-24(2)32(23)31-21-30(29(18-19-37-40-36)25-14-16-27(17-15-25)35(3,4)5)38-34(39-31)41(22-45-6)47(43,44)28-13-9-12-26(20-28)33(42)46-7/h8-17,20-21,29,36H,18-19,22H2,1-7H3/q+1.
What are the key properties of [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium?
[3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium has a molecular weight of 657.82 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-3-[6-(2,6-dimethylphenyl)-2-[(3-methoxycarbonylphenyl)sulfonyl-(methoxymethyl)amino]pyrimidin-4-yl]propyl]imino-iminoazanium is sourced from PubChem (CID 163242874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).