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

C22H22ClFN4O3S — CID 134290586

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCCS3=O)ccc2C)nc1=O
InChIInChI=1S/C22H22ClFN4O3S/c1-14-4-6-16(28-8-3-9-32(28)30)11-19(14)25-22-26-21(29)20(31-2)13-27(22)12-15-5-7-18(24)17(23)10-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,25,26,29)
InChIKeyFYRKUDWCLTXVPO-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.02
Rot. Bonds6

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one (PubChem CID 134290586) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
PubChem CID134290586
Molecular FormulaC22H22ClFN4O3S
Molecular Weight476.96 g/mol
Exact Mass476.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCCS3=O)ccc2C)nc1=O
InChIInChI=1S/C22H22ClFN4O3S/c1-14-4-6-16(28-8-3-9-32(28)30)11-19(14)25-22-26-21(29)20(31-2)13-27(22)12-15-5-7-18(24)17(23)10-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,25,26,29)
InChIKeyFYRKUDWCLTXVPO-UHFFFAOYSA-N
XLogP4.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one (CID 134290586) is 1-[(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCCS3=O)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
The InChIKey is FYRKUDWCLTXVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c1-14-4-6-16(28-8-3-9-32(28)30)11-19(14)25-22-26-21(29)20(31-2)13-27(22)12-15-5-7-18(24)17(23)10-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,25,26,29).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one has a molecular weight of 476.96 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).