3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

C18H21FN4O2 — CID 72948941

IUPAC3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCC(=O)N1CCN(c2ccc(-n3c(C)nc(C)cc3=O)cc2F)CC1
InChIInChI=1S/C18H21FN4O2/c1-12-10-18(25)23(13(2)20-12)15-4-5-17(16(19)11-15)22-8-6-21(7-9-22)14(3)24/h4-5,10-11H,6-9H2,1-3H3
InChIKeyYMQFLGPJDNFHRJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.66
Rot. Bonds2

About 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 72948941) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID72948941
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCC(=O)N1CCN(c2ccc(-n3c(C)nc(C)cc3=O)cc2F)CC1
InChIInChI=1S/C18H21FN4O2/c1-12-10-18(25)23(13(2)20-12)15-4-5-17(16(19)11-15)22-8-6-21(7-9-22)14(3)24/h4-5,10-11H,6-9H2,1-3H3
InChIKeyYMQFLGPJDNFHRJ-UHFFFAOYSA-N
XLogP1.66
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (CID 72948941) is 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is CC(=O)N1CCN(c2ccc(-n3c(C)nc(C)cc3=O)cc2F)CC1.
What is the InChIKey of 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is YMQFLGPJDNFHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-12-10-18(25)23(13(2)20-12)15-4-5-17(16(19)11-15)22-8-6-21(7-9-22)14(3)24/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 344.39 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 72948941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).