4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one

C21H19FN2O2 — CID 147924791

IUPAC4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)C[C@H](C)c2ccc(-c3ccc(F)cc3)cc2)cc(=O)[nH]1
InChIInChI=1S/C21H19FN2O2/c1-13(11-20(25)19-12-21(26)24-14(2)23-19)15-3-5-16(6-4-15)17-7-9-18(22)10-8-17/h3-10,12-13H,11H2,1-2H3,(H,23,24,26)/t13-/m0/s1
InChIKeyIISFYXQZUWDGIE-ZDUSSCGKSA-N
MW350.39 g/mol
LogP4.26
Rot. Bonds5

About 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one

4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 147924791) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID147924791
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)C[C@H](C)c2ccc(-c3ccc(F)cc3)cc2)cc(=O)[nH]1
InChIInChI=1S/C21H19FN2O2/c1-13(11-20(25)19-12-21(26)24-14(2)23-19)15-3-5-16(6-4-15)17-7-9-18(22)10-8-17/h3-10,12-13H,11H2,1-2H3,(H,23,24,26)/t13-/m0/s1
InChIKeyIISFYXQZUWDGIE-ZDUSSCGKSA-N
XLogP4.26
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one (CID 147924791) is 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C(=O)C[C@H](C)c2ccc(-c3ccc(F)cc3)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is IISFYXQZUWDGIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-13(11-20(25)19-12-21(26)24-14(2)23-19)15-3-5-16(6-4-15)17-7-9-18(22)10-8-17/h3-10,12-13H,11H2,1-2H3,(H,23,24,26)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one?
4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 350.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(4-fluorophenyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 147924791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).