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

C20H13ClF3N5O2 — CID 134291194

IUPAC5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(-c2nnco2)cc1Nc1nc(=O)c(Cl)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H13ClF3N5O2/c1-10-2-3-12(19-28-25-9-31-19)6-16(10)26-20-27-18(30)13(21)8-29(20)7-11-4-14(22)17(24)15(23)5-11/h2-6,8-9H,7H2,1H3,(H,26,27,30)
InChIKeyVUDGTOZBPJANJZ-UHFFFAOYSA-N
MW447.80 g/mol
LogP4.46
Rot. Bonds5

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

5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291194) has the molecular formula C20H13ClF3N5O2 and a molecular weight of 447.80 g/mol. Its IUPAC name is 5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291194
Molecular FormulaC20H13ClF3N5O2
Molecular Weight447.80 g/mol
Exact Mass447.07
IUPAC Name5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(-c2nnco2)cc1Nc1nc(=O)c(Cl)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H13ClF3N5O2/c1-10-2-3-12(19-28-25-9-31-19)6-16(10)26-20-27-18(30)13(21)8-29(20)7-11-4-14(22)17(24)15(23)5-11/h2-6,8-9H,7H2,1H3,(H,26,27,30)
InChIKeyVUDGTOZBPJANJZ-UHFFFAOYSA-N
XLogP4.46
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.80
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291194) is 5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1ccc(-c2nnco2)cc1Nc1nc(=O)c(Cl)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is VUDGTOZBPJANJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2/c1-10-2-3-12(19-28-25-9-31-19)6-16(10)26-20-27-18(30)13(21)8-29(20)7-11-4-14(22)17(24)15(23)5-11/h2-6,8-9H,7H2,1H3,(H,26,27,30).
What are the key properties of 5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 447.80 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).