1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one

C22H23FN4O2S — CID 145173872

IUPAC1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one
SMILESCc1cc(C)c(N2CCCS2=O)cc1Nc1nc(=O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C22H23FN4O2S/c1-15-11-16(2)20(27-9-6-10-30(27)29)12-19(15)24-22-25-21(28)18(23)14-26(22)13-17-7-4-3-5-8-17/h3-5,7-8,11-12,14H,6,9-10,13H2,1-2H3,(H,24,25,28)
InChIKeyPRDQKFIJTOIOBL-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.66
Rot. Bonds5

About 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one

1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one (PubChem CID 145173872) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one
PubChem CID145173872
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one
SMILESCc1cc(C)c(N2CCCS2=O)cc1Nc1nc(=O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C22H23FN4O2S/c1-15-11-16(2)20(27-9-6-10-30(27)29)12-19(15)24-22-25-21(28)18(23)14-26(22)13-17-7-4-3-5-8-17/h3-5,7-8,11-12,14H,6,9-10,13H2,1-2H3,(H,24,25,28)
InChIKeyPRDQKFIJTOIOBL-UHFFFAOYSA-N
XLogP3.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one (CID 145173872) is 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one is Cc1cc(C)c(N2CCCS2=O)cc1Nc1nc(=O)c(F)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one?
The InChIKey is PRDQKFIJTOIOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-15-11-16(2)20(27-9-6-10-30(27)29)12-19(15)24-22-25-21(28)18(23)14-26(22)13-17-7-4-3-5-8-17/h3-5,7-8,11-12,14H,6,9-10,13H2,1-2H3,(H,24,25,28).
What are the key properties of 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one?
1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one has a molecular weight of 426.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 145173872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).