3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate

C21H25N5O5S2 — CID 174933868

IUPAC3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate
SMILESCc1cc(C)cc(-c2cc(NCCCOS(=O)(=O)c3ccc(S(N)(=O)=O)cc3)nc(N)n2)c1
InChIInChI=1S/C21H25N5O5S2/c1-14-10-15(2)12-16(11-14)19-13-20(26-21(22)25-19)24-8-3-9-31-33(29,30)18-6-4-17(5-7-18)32(23,27)28/h4-7,10-13H,3,8-9H2,1-2H3,(H2,23,27,28)(H3,22,24,25,26)
InChIKeyULOAPVIZZZWVLT-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.20
Rot. Bonds9

About 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate

3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate (PubChem CID 174933868) has the molecular formula C21H25N5O5S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Name3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate
PubChem CID174933868
Molecular FormulaC21H25N5O5S2
Molecular Weight491.60 g/mol
Exact Mass491.13
IUPAC Name3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate
SMILESCc1cc(C)cc(-c2cc(NCCCOS(=O)(=O)c3ccc(S(N)(=O)=O)cc3)nc(N)n2)c1
InChIInChI=1S/C21H25N5O5S2/c1-14-10-15(2)12-16(11-14)19-13-20(26-21(22)25-19)24-8-3-9-31-33(29,30)18-6-4-17(5-7-18)32(23,27)28/h4-7,10-13H,3,8-9H2,1-2H3,(H2,23,27,28)(H3,22,24,25,26)
InChIKeyULOAPVIZZZWVLT-UHFFFAOYSA-N
XLogP2.20
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
CID 174852454
5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
CID 175308496
4-N-(3-aminopropyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 174775661
4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 174851741
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
4-N-[2-[(6-amino-3-pyridinyl)amino]ethyl]-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 174852539
2-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyrimidine-4-carboxamide
CID 174851783
4-[2-[[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559221
6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 174775657
4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559526
4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine
CID 130209355
6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
CID 151725851

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate?
The IUPAC name of 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate (CID 174933868) is 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate.
What is the SMILES notation for 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate?
The canonical SMILES for 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate is Cc1cc(C)cc(-c2cc(NCCCOS(=O)(=O)c3ccc(S(N)(=O)=O)cc3)nc(N)n2)c1.
What is the InChIKey of 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate?
The InChIKey is ULOAPVIZZZWVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S2/c1-14-10-15(2)12-16(11-14)19-13-20(26-21(22)25-19)24-8-3-9-31-33(29,30)18-6-4-17(5-7-18)32(23,27)28/h4-7,10-13H,3,8-9H2,1-2H3,(H2,23,27,28)(H3,22,24,25,26).
What are the key properties of 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate?
3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate has a molecular weight of 491.60 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate is sourced from PubChem (CID 174933868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).