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

C22H19ClF2N4O2 — CID 134290780

IUPAC5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(N2CCCC2=O)cc1Nc1nc(=O)c(Cl)cn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H19ClF2N4O2/c1-13-4-5-17(29-6-2-3-20(29)30)10-19(13)26-22-27-21(31)18(23)12-28(22)11-14-7-15(24)9-16(25)8-14/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,26,27,31)
InChIKeyWSHMKQXPUMYOIC-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.40
Rot. Bonds5

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

5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (PubChem CID 134290780) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is 5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
PubChem CID134290780
Molecular FormulaC22H19ClF2N4O2
Molecular Weight444.87 g/mol
Exact Mass444.12
IUPAC Name5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(N2CCCC2=O)cc1Nc1nc(=O)c(Cl)cn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H19ClF2N4O2/c1-13-4-5-17(29-6-2-3-20(29)30)10-19(13)26-22-27-21(31)18(23)12-28(22)11-14-7-15(24)9-16(25)8-14/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,26,27,31)
InChIKeyWSHMKQXPUMYOIC-UHFFFAOYSA-N
XLogP4.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one
CID 134290215
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134290379
2-[5-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290552
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
CID 134290872
3-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134290877
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134290915
2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290999
1-[(3,5-difluorophenyl)methyl]-2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoropyrimidin-4-one
CID 134291129
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134291197
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134291248
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134291258
2-[5-(2-Azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291436

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The IUPAC name of 5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (CID 134290780) is 5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is Cc1ccc(N2CCCC2=O)cc1Nc1nc(=O)c(Cl)cn1Cc1cc(F)cc(F)c1.
What is the InChIKey of 5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The InChIKey is WSHMKQXPUMYOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O2/c1-13-4-5-17(29-6-2-3-20(29)30)10-19(13)26-22-27-21(31)18(23)12-28(22)11-14-7-15(24)9-16(25)8-14/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,26,27,31).
What are the key properties of 5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one has a molecular weight of 444.87 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).