N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid

C23H30N6OS — CID 118568135

IUPACN-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid
SMILESCc1cccc(-c2cc(NCCC/N=S(\O)c3cccc(N(C)C)c3)nc(N)n2)c1C
InChIInChI=1S/C23H30N6OS/c1-16-8-5-11-20(17(16)2)21-15-22(28-23(24)27-21)25-12-7-13-26-31(30)19-10-6-9-18(14-19)29(3)4/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,26,30)(H3,24,25,27,28)
InChIKeyHNTCZWIGNVNPTL-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.54
Rot. Bonds8

About N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid

N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid (PubChem CID 118568135) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid.

Molecular Properties

Compound NameN-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid
PubChem CID118568135
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC NameN-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid
SMILESCc1cccc(-c2cc(NCCC/N=S(\O)c3cccc(N(C)C)c3)nc(N)n2)c1C
InChIInChI=1S/C23H30N6OS/c1-16-8-5-11-20(17(16)2)21-15-22(28-23(24)27-21)25-12-7-13-26-31(30)19-10-6-9-18(14-19)29(3)4/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,26,30)(H3,24,25,27,28)
InChIKeyHNTCZWIGNVNPTL-UHFFFAOYSA-N
XLogP4.54
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid?
The IUPAC name of N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid (CID 118568135) is N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid.
What is the SMILES notation for N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid?
The canonical SMILES for N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid is Cc1cccc(-c2cc(NCCC/N=S(\O)c3cccc(N(C)C)c3)nc(N)n2)c1C.
What is the InChIKey of N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid?
The InChIKey is HNTCZWIGNVNPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-16-8-5-11-20(17(16)2)21-15-22(28-23(24)27-21)25-12-7-13-26-31(30)19-10-6-9-18(14-19)29(3)4/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,26,30)(H3,24,25,27,28).
What are the key properties of N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid?
N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid has a molecular weight of 438.60 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid is sourced from PubChem (CID 118568135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).