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

C22H19F3N4O2 — CID 134291258

IUPAC1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(N2CCCC2=O)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H19F3N4O2/c1-13-4-5-17(29-6-2-3-20(29)30)10-19(13)26-22-27-21(31)18(25)12-28(22)11-14-7-15(23)9-16(24)8-14/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,26,27,31)
InChIKeyBLNNEEDFUAIXJU-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.89
Rot. Bonds5

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

1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (PubChem CID 134291258) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
PubChem CID134291258
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(N2CCCC2=O)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H19F3N4O2/c1-13-4-5-17(29-6-2-3-20(29)30)10-19(13)26-22-27-21(31)18(25)12-28(22)11-14-7-15(23)9-16(24)8-14/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,26,27,31)
InChIKeyBLNNEEDFUAIXJU-UHFFFAOYSA-N
XLogP3.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (CID 134291258) is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is Cc1ccc(N2CCCC2=O)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The InChIKey is BLNNEEDFUAIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-13-4-5-17(29-6-2-3-20(29)30)10-19(13)26-22-27-21(31)18(25)12-28(22)11-14-7-15(23)9-16(24)8-14/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,26,27,31).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one has a molecular weight of 428.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134291258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).