3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

C22H32FN3O3 — CID 72950001

IUPAC3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCCCOCCN(CCOCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F
InChIInChI=1S/C22H32FN3O3/c1-5-11-28-13-9-25(10-14-29-12-6-2)21-8-7-19(16-20(21)23)26-18(4)24-17(3)15-22(26)27/h7-8,15-16H,5-6,9-14H2,1-4H3
InChIKeyIFXAFEOZCYLREI-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.65
Rot. Bonds12

About 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 72950001) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID72950001
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCCCOCCN(CCOCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F
InChIInChI=1S/C22H32FN3O3/c1-5-11-28-13-9-25(10-14-29-12-6-2)21-8-7-19(16-20(21)23)26-18(4)24-17(3)15-22(26)27/h7-8,15-16H,5-6,9-14H2,1-4H3
InChIKeyIFXAFEOZCYLREI-UHFFFAOYSA-N
XLogP3.65
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (CID 72950001) is 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is CCCOCCN(CCOCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.
What is the InChIKey of 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is IFXAFEOZCYLREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-5-11-28-13-9-25(10-14-29-12-6-2)21-8-7-19(16-20(21)23)26-18(4)24-17(3)15-22(26)27/h7-8,15-16H,5-6,9-14H2,1-4H3.
What are the key properties of 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 405.51 g/mol, XLogP of 3.65, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 72950001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).