3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one

C22H22N4O3S — CID 169080976

IUPAC3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(-c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)cc21
InChIInChI=1S/C22H22N4O3S/c1-22(2)18-12-15(6-9-17(18)20(27)26-22)19-10-11-23-21(25-19)24-16-7-4-14(5-8-16)13-30(3,28)29/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeySNSGGCFOVTXDBT-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.41
Rot. Bonds5

About 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one

3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one (PubChem CID 169080976) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one
PubChem CID169080976
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(-c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)cc21
InChIInChI=1S/C22H22N4O3S/c1-22(2)18-12-15(6-9-17(18)20(27)26-22)19-10-11-23-21(25-19)24-16-7-4-14(5-8-16)13-30(3,28)29/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeySNSGGCFOVTXDBT-UHFFFAOYSA-N
XLogP3.41
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one?
The IUPAC name of 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one (CID 169080976) is 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one.
What is the SMILES notation for 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one?
The canonical SMILES for 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one is CC1(C)NC(=O)c2ccc(-c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)cc21.
What is the InChIKey of 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one?
The InChIKey is SNSGGCFOVTXDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-22(2)18-12-15(6-9-17(18)20(27)26-22)19-10-11-23-21(25-19)24-16-7-4-14(5-8-16)13-30(3,28)29/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one?
3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one has a molecular weight of 422.51 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one is sourced from PubChem (CID 169080976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).