5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one

C20H19ClFN3O — CID 171591195

IUPAC5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCc1cc(-c2nc(CC(C)C)[nH]c(=O)c2-c2ccc(Cl)cc2F)ccn1
InChIInChI=1S/C20H19ClFN3O/c1-11(2)8-17-24-19(13-6-7-23-12(3)9-13)18(20(26)25-17)15-5-4-14(21)10-16(15)22/h4-7,9-11H,8H2,1-3H3,(H,24,25,26)
InChIKeyLLGLZQIUITUIQS-UHFFFAOYSA-N
MW371.84 g/mol
LogP4.80
Rot. Bonds4

About 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one

5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 171591195) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID171591195
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCc1cc(-c2nc(CC(C)C)[nH]c(=O)c2-c2ccc(Cl)cc2F)ccn1
InChIInChI=1S/C20H19ClFN3O/c1-11(2)8-17-24-19(13-6-7-23-12(3)9-13)18(20(26)25-17)15-5-4-14(21)10-16(15)22/h4-7,9-11H,8H2,1-3H3,(H,24,25,26)
InChIKeyLLGLZQIUITUIQS-UHFFFAOYSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one (CID 171591195) is 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one is Cc1cc(-c2nc(CC(C)C)[nH]c(=O)c2-c2ccc(Cl)cc2F)ccn1.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is LLGLZQIUITUIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c1-11(2)8-17-24-19(13-6-7-23-12(3)9-13)18(20(26)25-17)15-5-4-14(21)10-16(15)22/h4-7,9-11H,8H2,1-3H3,(H,24,25,26).
What are the key properties of 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one?
5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 371.84 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-(2-methyl-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 171591195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).