3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate

C23H17N4O3S- — CID 89175574

IUPAC3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate
SMILESNc1ccc(-c2ccnc(Nc3cccc(S(=O)[O-])c3)n2)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H18N4O3S/c24-20-10-9-16(13-19(20)22(28)15-5-2-1-3-6-15)21-11-12-25-23(27-21)26-17-7-4-8-18(14-17)31(29)30/h1-14H,24H2,(H,29,30)(H,25,26,27)/p-1
InChIKeyDUMBYSSOOHAELJ-UHFFFAOYSA-M
MW429.48 g/mol
LogP3.94
Rot. Bonds6

About 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate

3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate (PubChem CID 89175574) has the molecular formula C23H17N4O3S- and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate.

Molecular Properties

Compound Name3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate
PubChem CID89175574
Molecular FormulaC23H17N4O3S-
Molecular Weight429.48 g/mol
Exact Mass429.10
IUPAC Name3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate
SMILESNc1ccc(-c2ccnc(Nc3cccc(S(=O)[O-])c3)n2)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H18N4O3S/c24-20-10-9-16(13-19(20)22(28)15-5-2-1-3-6-15)21-11-12-25-23(27-21)26-17-7-4-8-18(14-17)31(29)30/h1-14H,24H2,(H,29,30)(H,25,26,27)/p-1
InChIKeyDUMBYSSOOHAELJ-UHFFFAOYSA-M
XLogP3.94
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine
CID 170970839
[2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone
CID 163703633
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide
CID 10023555
4-(2-anilinopyrimidin-4-yl)-N-phenylbenzamide
CID 10090314
4-naphthalen-2-yl-N-phenylpyrimidin-2-amine
CID 66493679
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide
CID 170148308
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
3-(2-hydrazinylpyrimidin-4-yl)benzoic acid
CID 127031221
4-(3-bromo-4-fluorophenyl)-N-phenylpyrimidin-2-amine
CID 104609469

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate?
The IUPAC name of 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate (CID 89175574) is 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate.
What is the SMILES notation for 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate?
The canonical SMILES for 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate is Nc1ccc(-c2ccnc(Nc3cccc(S(=O)[O-])c3)n2)cc1C(=O)c1ccccc1.
What is the InChIKey of 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate?
The InChIKey is DUMBYSSOOHAELJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18N4O3S/c24-20-10-9-16(13-19(20)22(28)15-5-2-1-3-6-15)21-11-12-25-23(27-21)26-17-7-4-8-18(14-17)31(29)30/h1-14H,24H2,(H,29,30)(H,25,26,27)/p-1.
What are the key properties of 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate?
3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate has a molecular weight of 429.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate is sourced from PubChem (CID 89175574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).