2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine

C21H23N5O3S — CID 16682399

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine
SMILESCOc1ccc(N(/C(N)=N/c2nc(C)cc(C)n2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23N5O3S/c1-14-5-11-19(12-6-14)30(27,28)26(17-7-9-18(29-4)10-8-17)20(22)25-21-23-15(2)13-16(3)24-21/h5-13H,1-4H3,(H2,22,23,24,25)
InChIKeyNGHXVDYCICYXRX-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.25
Rot. Bonds5

About 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine

2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine (PubChem CID 16682399) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine
PubChem CID16682399
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine
SMILESCOc1ccc(N(/C(N)=N/c2nc(C)cc(C)n2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23N5O3S/c1-14-5-11-19(12-6-14)30(27,28)26(17-7-9-18(29-4)10-8-17)20(22)25-21-23-15(2)13-16(3)24-21/h5-13H,1-4H3,(H2,22,23,24,25)
InChIKeyNGHXVDYCICYXRX-UHFFFAOYSA-N
XLogP3.25
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine
CID 4004216
N-[4-[(2,5-dimethoxyphenyl)-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]sulfamoyl]phenyl]acetamide
CID 2901352
N'-(4-chlorophenyl)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylethanimidamide
CID 14640908
N-[(E)-1,2-dichloroethenyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 102167641
1-[4-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 19389530
N-(4-methoxyphenyl)-3,3-dimethyl-N-(4-methylphenyl)sulfonylbutanamide
CID 19219311
(E)-N-(4-methoxyphenyl)-3-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212337
N-[(E)-3-hydroxyprop-1-enyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 102471634
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50891411
1-[3-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 18328595
4-(2,4-dimethylphenoxy)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218973

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine (CID 16682399) is 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine is COc1ccc(N(/C(N)=N/c2nc(C)cc(C)n2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine?
The InChIKey is NGHXVDYCICYXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-5-11-19(12-6-14)30(27,28)26(17-7-9-18(29-4)10-8-17)20(22)25-21-23-15(2)13-16(3)24-21/h5-13H,1-4H3,(H2,22,23,24,25).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine?
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine has a molecular weight of 425.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine is sourced from PubChem (CID 16682399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).