1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine

C20H23N7O2S — CID 129213887

IUPAC1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)c2cnc(N(C)C)nc2)cc1)Nc1ccncc1
InChIInChI=1S/C20H23N7O2S/c1-21-19(26-16-8-10-22-11-9-16)23-12-15-4-6-17(7-5-15)30(28,29)18-13-24-20(25-14-18)27(2)3/h4-11,13-14H,12H2,1-3H3,(H2,21,22,23,26)
InChIKeyZJZVZRGBAHSANB-UHFFFAOYSA-N
MW425.52 g/mol
LogP1.96
Rot. Bonds6

About 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine

1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine (PubChem CID 129213887) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine
PubChem CID129213887
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)c2cnc(N(C)C)nc2)cc1)Nc1ccncc1
InChIInChI=1S/C20H23N7O2S/c1-21-19(26-16-8-10-22-11-9-16)23-12-15-4-6-17(7-5-15)30(28,29)18-13-24-20(25-14-18)27(2)3/h4-11,13-14H,12H2,1-3H3,(H2,21,22,23,26)
InChIKeyZJZVZRGBAHSANB-UHFFFAOYSA-N
XLogP1.96
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine?
The IUPAC name of 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine (CID 129213887) is 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine is C/N=C(\NCc1ccc(S(=O)(=O)c2cnc(N(C)C)nc2)cc1)Nc1ccncc1.
What is the InChIKey of 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine?
The InChIKey is ZJZVZRGBAHSANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-21-19(26-16-8-10-22-11-9-16)23-12-15-4-6-17(7-5-15)30(28,29)18-13-24-20(25-14-18)27(2)3/h4-11,13-14H,12H2,1-3H3,(H2,21,22,23,26).
What are the key properties of 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine?
1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine has a molecular weight of 425.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]methyl]-2-methyl-3-pyridin-4-ylguanidine is sourced from PubChem (CID 129213887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).