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

C20H14F3N5O2 — CID 134291380

IUPAC1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(-c2nnco2)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H14F3N5O2/c1-11-2-4-13(19-27-24-10-30-19)7-17(11)25-20-26-18(29)16(23)9-28(20)8-12-3-5-14(21)15(22)6-12/h2-7,9-10H,8H2,1H3,(H,25,26,29)
InChIKeyPZAVOXRLXYDHRI-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.81
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one (PubChem CID 134291380) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
PubChem CID134291380
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(-c2nnco2)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H14F3N5O2/c1-11-2-4-13(19-27-24-10-30-19)7-17(11)25-20-26-18(29)16(23)9-28(20)8-12-3-5-14(21)15(22)6-12/h2-7,9-10H,8H2,1H3,(H,25,26,29)
InChIKeyPZAVOXRLXYDHRI-UHFFFAOYSA-N
XLogP3.81
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one (CID 134291380) is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one is Cc1ccc(-c2nnco2)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one?
The InChIKey is PZAVOXRLXYDHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c1-11-2-4-13(19-27-24-10-30-19)7-17(11)25-20-26-18(29)16(23)9-28(20)8-12-3-5-14(21)15(22)6-12/h2-7,9-10H,8H2,1H3,(H,25,26,29).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one has a molecular weight of 413.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134291380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).