5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one

C12H9Cl2FN2O2 — CID 139921160

IUPAC5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(-c2nc(C)[nH]c(=O)c2Cl)c(F)cc1Cl
InChIInChI=1S/C12H9Cl2FN2O2/c1-5-16-11(10(14)12(18)17-5)6-3-9(19-2)7(13)4-8(6)15/h3-4H,1-2H3,(H,16,17,18)
InChIKeyBYIPAAZKDBBXLZ-UHFFFAOYSA-N
MW303.12 g/mol
LogP3.20
Rot. Bonds2

About 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one

5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one (PubChem CID 139921160) has the molecular formula C12H9Cl2FN2O2 and a molecular weight of 303.12 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one
PubChem CID139921160
Molecular FormulaC12H9Cl2FN2O2
Molecular Weight303.12 g/mol
Exact Mass302.00
IUPAC Name5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(-c2nc(C)[nH]c(=O)c2Cl)c(F)cc1Cl
InChIInChI=1S/C12H9Cl2FN2O2/c1-5-16-11(10(14)12(18)17-5)6-3-9(19-2)7(13)4-8(6)15/h3-4H,1-2H3,(H,16,17,18)
InChIKeyBYIPAAZKDBBXLZ-UHFFFAOYSA-N
XLogP3.20
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one (CID 139921160) is 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one is COc1cc(-c2nc(C)[nH]c(=O)c2Cl)c(F)cc1Cl.
What is the InChIKey of 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is BYIPAAZKDBBXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2O2/c1-5-16-11(10(14)12(18)17-5)6-3-9(19-2)7(13)4-8(6)15/h3-4H,1-2H3,(H,16,17,18).
What are the key properties of 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one?
5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 303.12 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139921160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).