2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine

C19H17BrFN5O2S — CID 17229170

IUPAC2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine
SMILESCc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H17BrFN5O2S/c1-12-11-13(2)23-18(22-12)25-19(24-16-7-5-15(21)6-8-16)26-29(27,28)17-9-3-14(20)4-10-17/h3-11H,1-2H3,(H2,22,23,24,25,26)
InChIKeyDKEDQWMWGBZTSF-UHFFFAOYSA-N
MW478.35 g/mol
LogP4.26
Rot. Bonds4

About 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine

2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine (PubChem CID 17229170) has the molecular formula C19H17BrFN5O2S and a molecular weight of 478.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine
PubChem CID17229170
Molecular FormulaC19H17BrFN5O2S
Molecular Weight478.35 g/mol
Exact Mass477.03
IUPAC Name2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine
SMILESCc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H17BrFN5O2S/c1-12-11-13(2)23-18(22-12)25-19(24-16-7-5-15(21)6-8-16)26-29(27,28)17-9-3-14(20)4-10-17/h3-11H,1-2H3,(H2,22,23,24,25,26)
InChIKeyDKEDQWMWGBZTSF-UHFFFAOYSA-N
XLogP4.26
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dichlorophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine
CID 54189440
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea
CID 17089446
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
N-(4-bromophenyl)-5-(4-fluorophenyl)-4-methylsulfonyl-1,3-thiazole-2-carboxamide
CID 22912053
1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea
CID 8655396
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135478200
N-(4-bromophenyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944549
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetamide
CID 99950848
N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide
CID 108768464
1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea
CID 2803774
2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide
CID 108743598

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine (CID 17229170) is 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine is Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine?
The InChIKey is DKEDQWMWGBZTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O2S/c1-12-11-13(2)23-18(22-12)25-19(24-16-7-5-15(21)6-8-16)26-29(27,28)17-9-3-14(20)4-10-17/h3-11H,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine?
2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine has a molecular weight of 478.35 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluorophenyl)guanidine is sourced from PubChem (CID 17229170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).