3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one

C23H19N3O2 — CID 16731247

IUPAC3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one
SMILESCc1ccc(C(=O)c2cn(Cc3ncccn3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C23H19N3O2/c1-15-8-9-17(12-16(15)2)22(27)19-13-26(14-21-24-10-5-11-25-21)20-7-4-3-6-18(20)23(19)28/h3-13H,14H2,1-2H3
InChIKeyZFVWXEGNGDTHNP-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.69
Rot. Bonds4

About 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one

3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one (PubChem CID 16731247) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one
PubChem CID16731247
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one
SMILESCc1ccc(C(=O)c2cn(Cc3ncccn3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C23H19N3O2/c1-15-8-9-17(12-16(15)2)22(27)19-13-26(14-21-24-10-5-11-25-21)20-7-4-3-6-18(20)23(19)28/h3-13H,14H2,1-2H3
InChIKeyZFVWXEGNGDTHNP-UHFFFAOYSA-N
XLogP3.69
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one?
The IUPAC name of 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one (CID 16731247) is 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one.
What is the SMILES notation for 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one?
The canonical SMILES for 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one is Cc1ccc(C(=O)c2cn(Cc3ncccn3)c3ccccc3c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one?
The InChIKey is ZFVWXEGNGDTHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-15-8-9-17(12-16(15)2)22(27)19-13-26(14-21-24-10-5-11-25-21)20-7-4-3-6-18(20)23(19)28/h3-13H,14H2,1-2H3.
What are the key properties of 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one?
3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one has a molecular weight of 369.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one is sourced from PubChem (CID 16731247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).