2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one

C22H14Cl2FN3O — CID 135581427

IUPAC2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H14Cl2FN3O/c23-16-9-13(10-17(24)12-16)11-19-27-21(15-5-7-26-8-6-15)20(22(29)28-19)14-1-3-18(25)4-2-14/h1-10,12H,11H2,(H,27,28,29)
InChIKeyYOKNPTMBVGMBIK-UHFFFAOYSA-N
MW426.28 g/mol
LogP5.54
Rot. Bonds4

About 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one

2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135581427) has the molecular formula C22H14Cl2FN3O and a molecular weight of 426.28 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135581427
Molecular FormulaC22H14Cl2FN3O
Molecular Weight426.28 g/mol
Exact Mass425.05
IUPAC Name2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H14Cl2FN3O/c23-16-9-13(10-17(24)12-16)11-19-27-21(15-5-7-26-8-6-15)20(22(29)28-19)14-1-3-18(25)4-2-14/h1-10,12H,11H2,(H,27,28,29)
InChIKeyYOKNPTMBVGMBIK-UHFFFAOYSA-N
XLogP5.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.28
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-chlorophenyl)ethylamino]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135703021
5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135703022
5-(4-fluorophenyl)-2-(4-phenylbutan-2-ylamino)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135703020
4-chloro-2-(4-fluorophenyl)-3-pyridin-4-ylquinoline
CID 139651658
5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one
CID 171591195
4-[2-(3-chloropropyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
CID 15429031
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850
[2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane
CID 67488165
4-(2,4-dichlorophenyl)-2-[(3,5-dichlorophenyl)methyl]-5-methyl-1H-imidazole
CID 91176392
4-chloro-6-fluoro-2-phenyl-3-pyridin-4-ylquinoline
CID 139651657
4-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methylsulfinyl]-1H-pyrazol-4-yl]pyridine
CID 20735827
5-(4-fluorophenyl)-1-methyl-6-oxo-4-pyridin-4-ylpyrimidine-2-carbonitrile
CID 11197527

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 135581427) is 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one is O=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc(-c2ccncc2)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is YOKNPTMBVGMBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2FN3O/c23-16-9-13(10-17(24)12-16)11-19-27-21(15-5-7-26-8-6-15)20(22(29)28-19)14-1-3-18(25)4-2-14/h1-10,12H,11H2,(H,27,28,29).
What are the key properties of 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 426.28 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)methyl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135581427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).