1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one

C22H22F2N4O3S — CID 145173969

IUPAC1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(N3CCCS3=O)ccc2C)nc1=O
InChIInChI=1S/C22H22F2N4O3S/c1-14-4-5-18(28-6-3-7-32(28)30)11-19(14)25-22-26-21(29)20(31-2)13-27(22)12-15-8-16(23)10-17(24)9-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,25,26,29)
InChIKeyZXYCIOWPFOYLNN-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.50
Rot. Bonds6

About 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one (PubChem CID 145173969) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
PubChem CID145173969
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(N3CCCS3=O)ccc2C)nc1=O
InChIInChI=1S/C22H22F2N4O3S/c1-14-4-5-18(28-6-3-7-32(28)30)11-19(14)25-22-26-21(29)20(31-2)13-27(22)12-15-8-16(23)10-17(24)9-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,25,26,29)
InChIKeyZXYCIOWPFOYLNN-UHFFFAOYSA-N
XLogP3.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one (CID 145173969) is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(N3CCCS3=O)ccc2C)nc1=O.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
The InChIKey is ZXYCIOWPFOYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-14-4-5-18(28-6-3-7-32(28)30)11-19(14)25-22-26-21(29)20(31-2)13-27(22)12-15-8-16(23)10-17(24)9-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,25,26,29).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one has a molecular weight of 460.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 145173969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).