[4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid

C23H19N3O3S — CID 174746241

IUPAC[4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid
SMILESO=c1cc(-c2ccnc(CS(=O)O)n2)ccn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N3O3S/c27-22-15-19(20-11-13-24-21(25-20)16-30(28)29)12-14-26(22)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,23H,16H2,(H,28,29)
InChIKeyCNNVYRMJJBUJDH-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.66
Rot. Bonds6

About [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid

[4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid (PubChem CID 174746241) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid
PubChem CID174746241
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name[4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid
SMILESO=c1cc(-c2ccnc(CS(=O)O)n2)ccn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N3O3S/c27-22-15-19(20-11-13-24-21(25-20)16-30(28)29)12-14-26(22)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,23H,16H2,(H,28,29)
InChIKeyCNNVYRMJJBUJDH-UHFFFAOYSA-N
XLogP3.66
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-6-(3-phenylpiperidin-1-yl)-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 53318413
1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 155559146
1-methyl-6-phenyl-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 53317124
1-(4-Benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 2952772
4-(2-Amino-6-phenylpyrimidin-4-yl)-1-benzylpyridin-2-one
CID 171485671
6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one
CID 134330404
5-(2-Amino-4-phenylpyrimidin-5-yl)-1-propan-2-ylpyridin-2-one
CID 10063753
US10202360, Example 156
CID 132032931
US10202360, Example 191
CID 132033067
N-benzhydryl-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 2642167
1-[3-(2-Phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 53013964
1-[3-(2-Phenylpyrimidin-4-YL)piperidin-1-YL]ethan-1-one
CID 53013965

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid?
The IUPAC name of [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid (CID 174746241) is [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid.
What is the SMILES notation for [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid?
The canonical SMILES for [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid is O=c1cc(-c2ccnc(CS(=O)O)n2)ccn1C(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid?
The InChIKey is CNNVYRMJJBUJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c27-22-15-19(20-11-13-24-21(25-20)16-30(28)29)12-14-26(22)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,23H,16H2,(H,28,29).
What are the key properties of [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid?
[4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid has a molecular weight of 417.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid is sourced from PubChem (CID 174746241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).