[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid

C16H16FN5O2S — CID 175256739

IUPAC[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid
SMILESCc1ncc(-c2nc(Nc3ccc(CS(=O)O)cc3)ncc2F)n1C
InChIInChI=1S/C16H16FN5O2S/c1-10-18-8-14(22(10)2)15-13(17)7-19-16(21-15)20-12-5-3-11(4-6-12)9-25(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeySFVGFQQBIQZYMC-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.79
Rot. Bonds5

About [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid

[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid (PubChem CID 175256739) has the molecular formula C16H16FN5O2S and a molecular weight of 361.40 g/mol. Its IUPAC name is [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid
PubChem CID175256739
Molecular FormulaC16H16FN5O2S
Molecular Weight361.40 g/mol
Exact Mass361.10
IUPAC Name[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid
SMILESCc1ncc(-c2nc(Nc3ccc(CS(=O)O)cc3)ncc2F)n1C
InChIInChI=1S/C16H16FN5O2S/c1-10-18-8-14(22(10)2)15-13(17)7-19-16(21-15)20-12-5-3-11(4-6-12)9-25(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeySFVGFQQBIQZYMC-UHFFFAOYSA-N
XLogP2.79
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid?
The IUPAC name of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid (CID 175256739) is [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid is Cc1ncc(-c2nc(Nc3ccc(CS(=O)O)cc3)ncc2F)n1C.
What is the InChIKey of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid?
The InChIKey is SFVGFQQBIQZYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S/c1-10-18-8-14(22(10)2)15-13(17)7-19-16(21-15)20-12-5-3-11(4-6-12)9-25(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21).
What are the key properties of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid?
[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid has a molecular weight of 361.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid is sourced from PubChem (CID 175256739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).