5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one

C18H16FN3O — CID 135633224

IUPAC5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Nc2ccc(F)cc2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C18H16FN3O/c1-12-16(11-13-5-3-2-4-6-13)17(23)22-18(20-12)21-15-9-7-14(19)8-10-15/h2-10H,11H2,1H3,(H2,20,21,22,23)
InChIKeyHNGAHJAMUUZQIO-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.55
Rot. Bonds4

About 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one

5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135633224) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one
PubChem CID135633224
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Nc2ccc(F)cc2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C18H16FN3O/c1-12-16(11-13-5-3-2-4-6-13)17(23)22-18(20-12)21-15-9-7-14(19)8-10-15/h2-10H,11H2,1H3,(H2,20,21,22,23)
InChIKeyHNGAHJAMUUZQIO-UHFFFAOYSA-N
XLogP3.55
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one (CID 135633224) is 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one is Cc1nc(Nc2ccc(F)cc2)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HNGAHJAMUUZQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-12-16(11-13-5-3-2-4-6-13)17(23)22-18(20-12)21-15-9-7-14(19)8-10-15/h2-10H,11H2,1H3,(H2,20,21,22,23).
What are the key properties of 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one?
5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 309.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(4-fluoroanilino)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135633224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).