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

C23H22F2N4O3 — CID 134291197

IUPAC1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(N3CCCC3=O)ccc2C)nc1=O
InChIInChI=1S/C23H22F2N4O3/c1-14-5-7-16(29-9-3-4-21(29)30)11-19(14)26-23-27-22(31)20(32-2)13-28(23)12-15-6-8-17(24)18(25)10-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,26,27,31)
InChIKeyJLZUQBWEWHKEJF-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.76
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (PubChem CID 134291197) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
PubChem CID134291197
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(N3CCCC3=O)ccc2C)nc1=O
InChIInChI=1S/C23H22F2N4O3/c1-14-5-7-16(29-9-3-4-21(29)30)11-19(14)26-23-27-22(31)20(32-2)13-28(23)12-15-6-8-17(24)18(25)10-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,26,27,31)
InChIKeyJLZUQBWEWHKEJF-UHFFFAOYSA-N
XLogP3.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (CID 134291197) is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(N3CCCC3=O)ccc2C)nc1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The InChIKey is JLZUQBWEWHKEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-14-5-7-16(29-9-3-4-21(29)30)11-19(14)26-23-27-22(31)20(32-2)13-28(23)12-15-6-8-17(24)18(25)10-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,26,27,31).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one has a molecular weight of 440.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134291197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).