bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide

C48H73F2I3N6O2 — CID 160773291

IUPACbis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide
SMILESCCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.I.II
InChIInChI=1S/2C24H36FN3O.I2.HI/c2*1-5-7-9-11-15-27(16-12-10-8-6-2)23-14-13-21(18-22(23)25)28-20(4)26-19(3)17-24(28)29;1-2;/h2*13-14,17-18H,5-12,15-16H2,1-4H3;;1H
InChIKeyOLLXWKOJUVEAES-UHFFFAOYSA-N
MW1184.86 g/mol
LogP14.30
Rot. Bonds24

About bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide

bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide (PubChem CID 160773291) has the molecular formula C48H73F2I3N6O2 and a molecular weight of 1184.86 g/mol. Its IUPAC name is bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide.

Molecular Properties

Compound Namebis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide
PubChem CID160773291
Molecular FormulaC48H73F2I3N6O2
Molecular Weight1184.86 g/mol
Exact Mass1184.29
IUPAC Namebis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide
SMILESCCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.I.II
InChIInChI=1S/2C24H36FN3O.I2.HI/c2*1-5-7-9-11-15-27(16-12-10-8-6-2)23-14-13-21(18-22(23)25)28-20(4)26-19(3)17-24(28)29;1-2;/h2*13-14,17-18H,5-12,15-16H2,1-4H3;;1H
InChIKeyOLLXWKOJUVEAES-UHFFFAOYSA-N
XLogP14.30
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.86
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene
CID 158452128
3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
CID 72950001
2,4-difluoro-N-hexyl-N-nonylaniline
CID 22637380
3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
CID 161273572
3-decyl-2,6-dimethylpyrimidin-4-one
CID 175080397
3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one
CID 72950004
3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
CID 123483127
3-(4-bromo-2-fluoro-N-hexylanilino)propanenitrile
CID 146003966
4-(2-aminoethyl)-N,N-dibutyl-2-fluoroaniline
CID 63784071
5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one
CID 52913034
4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine
CID 155149115
1-[4-[butyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanone
CID 61446469

Frequently Asked Questions

What is the IUPAC name of bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide?
The IUPAC name of bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide (CID 160773291) is bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide.
What is the SMILES notation for bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide?
The canonical SMILES for bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide is CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.I.II.
What is the InChIKey of bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide?
The InChIKey is OLLXWKOJUVEAES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H36FN3O.I2.HI/c2*1-5-7-9-11-15-27(16-12-10-8-6-2)23-14-13-21(18-22(23)25)28-20(4)26-19(3)17-24(28)29;1-2;/h2*13-14,17-18H,5-12,15-16H2,1-4H3;;1H.
What are the key properties of bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide?
bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide has a molecular weight of 1184.86 g/mol, XLogP of 14.30, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide is sourced from PubChem (CID 160773291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).