2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C12H11ClFN3O2 — CID 145174188

IUPAC2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(N)nc1=O
InChIInChI=1S/C12H11ClFN3O2/c1-19-10-6-17(12(15)16-11(10)18)5-7-2-3-9(14)8(13)4-7/h2-4,6H,5H2,1H3,(H2,15,16,18)
InChIKeyUUHOHGQIDKJECM-UHFFFAOYSA-N
MW283.69 g/mol
LogP1.67
Rot. Bonds3

About 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 145174188) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID145174188
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(N)nc1=O
InChIInChI=1S/C12H11ClFN3O2/c1-19-10-6-17(12(15)16-11(10)18)5-7-2-3-9(14)8(13)4-7/h2-4,6H,5H2,1H3,(H2,15,16,18)
InChIKeyUUHOHGQIDKJECM-UHFFFAOYSA-N
XLogP1.67
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 145174188) is 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(N)nc1=O.
What is the InChIKey of 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is UUHOHGQIDKJECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-19-10-6-17(12(15)16-11(10)18)5-7-2-3-9(14)8(13)4-7/h2-4,6H,5H2,1H3,(H2,15,16,18).
What are the key properties of 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 283.69 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 145174188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).