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

C21H20Cl2FN3O — CID 137150241

IUPAC5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)(F)c1nc(Cc2ccccn2)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2FN3O/c1-3-21(2,24)19-15(10-13-7-8-16(22)17(23)11-13)20(28)27-18(26-19)12-14-6-4-5-9-25-14/h4-9,11H,3,10,12H2,1-2H3,(H,26,27,28)
InChIKeyGLXUJFNKXUUILQ-UHFFFAOYSA-N
MW420.32 g/mol
LogP5.25
Rot. Bonds6

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

5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 137150241) has the molecular formula C21H20Cl2FN3O and a molecular weight of 420.32 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID137150241
Molecular FormulaC21H20Cl2FN3O
Molecular Weight420.32 g/mol
Exact Mass419.10
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)(F)c1nc(Cc2ccccn2)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2FN3O/c1-3-21(2,24)19-15(10-13-7-8-16(22)17(23)11-13)20(28)27-18(26-19)12-14-6-4-5-9-25-14/h4-9,11H,3,10,12H2,1-2H3,(H,26,27,28)
InChIKeyGLXUJFNKXUUILQ-UHFFFAOYSA-N
XLogP5.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137045577
2-(4-chloro-1H-pyrazol-5-yl)-5-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046860
4-hydroxy-5-phenyl-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
CID 65430435
5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2730678
2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 63613807
4-cyclopentyl-5-iodo-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
CID 136729851
2-[6-oxo-4-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-2-yl]acetamide
CID 137078821
[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-7-yl]carbamic acid
CID 136650821
5-ethyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 63613280
2-[[3,5-bis(pyridin-2-ylmethyl)phenyl]methyl]pyridine
CID 102075718
(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)pentanamide
CID 93301281
1-(3,4-dichlorophenyl)-N-ethyl-4-pyridin-2-ylbutan-2-amine
CID 105136549

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one (CID 137150241) is 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one is CCC(C)(F)c1nc(Cc2ccccn2)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is GLXUJFNKXUUILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O/c1-3-21(2,24)19-15(10-13-7-8-16(22)17(23)11-13)20(28)27-18(26-19)12-14-6-4-5-9-25-14/h4-9,11H,3,10,12H2,1-2H3,(H,26,27,28).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 420.32 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-4-(2-fluorobutan-2-yl)-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137150241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).