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

C21H17ClFN5O3 — CID 134469139

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-c3nnco3)ccc2C)nc1=O
InChIInChI=1S/C21H17ClFN5O3/c1-12-3-5-14(20-27-24-11-31-20)8-17(12)25-21-26-19(29)18(30-2)10-28(21)9-13-4-6-16(23)15(22)7-13/h3-8,10-11H,9H2,1-2H3,(H,25,26,29)
InChIKeyNIAIAQJHEJHIJF-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.19
Rot. Bonds6

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one (PubChem CID 134469139) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
PubChem CID134469139
Molecular FormulaC21H17ClFN5O3
Molecular Weight441.85 g/mol
Exact Mass441.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-c3nnco3)ccc2C)nc1=O
InChIInChI=1S/C21H17ClFN5O3/c1-12-3-5-14(20-27-24-11-31-20)8-17(12)25-21-26-19(29)18(30-2)10-28(21)9-13-4-6-16(23)15(22)7-13/h3-8,10-11H,9H2,1-2H3,(H,25,26,29)
InChIKeyNIAIAQJHEJHIJF-UHFFFAOYSA-N
XLogP4.19
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one (CID 134469139) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-c3nnco3)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one?
The InChIKey is NIAIAQJHEJHIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c1-12-3-5-14(20-27-24-11-31-20)8-17(12)25-21-26-19(29)18(30-2)10-28(21)9-13-4-6-16(23)15(22)7-13/h3-8,10-11H,9H2,1-2H3,(H,25,26,29).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one has a molecular weight of 441.85 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134469139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).