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

C21H15F3N4O2 — CID 134290760

IUPAC1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(-c2ncco2)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H15F3N4O2/c1-12-2-4-14(20-25-6-7-30-20)9-18(12)26-21-27-19(29)17(24)11-28(21)10-13-3-5-15(22)16(23)8-13/h2-9,11H,10H2,1H3,(H,26,27,29)
InChIKeyDRAIAYJICJPESC-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.42
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one (PubChem CID 134290760) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one
PubChem CID134290760
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(-c2ncco2)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H15F3N4O2/c1-12-2-4-14(20-25-6-7-30-20)9-18(12)26-21-27-19(29)17(24)11-28(21)10-13-3-5-15(22)16(23)8-13/h2-9,11H,10H2,1H3,(H,26,27,29)
InChIKeyDRAIAYJICJPESC-UHFFFAOYSA-N
XLogP4.42
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.42
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-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one (CID 134290760) is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-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-oxazol-2-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one is Cc1ccc(-c2ncco2)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-oxazol-2-yl)anilino]pyrimidin-4-one?
The InChIKey is DRAIAYJICJPESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-12-2-4-14(20-25-6-7-30-20)9-18(12)26-21-27-19(29)17(24)11-28(21)10-13-3-5-15(22)16(23)8-13/h2-9,11H,10H2,1H3,(H,26,27,29).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one has a molecular weight of 412.37 g/mol, XLogP of 4.42, 5 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-fluoro-2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).