N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine

C22H22FIN4 — CID 163671130

IUPACN-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2CI)c1C
InChIInChI=1S/C22H22FIN4/c1-14-15(2)25-22(26-18-9-7-17(23)8-10-18)27-21(14)28-12-11-16-5-3-4-6-19(16)20(28)13-24/h3-10,20H,11-13H2,1-2H3,(H,25,26,27)
InChIKeyJCPXSTQXHUQNGN-UHFFFAOYSA-N
MW488.35 g/mol
LogP5.51
Rot. Bonds4

About N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine

N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine (PubChem CID 163671130) has the molecular formula C22H22FIN4 and a molecular weight of 488.35 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine
PubChem CID163671130
Molecular FormulaC22H22FIN4
Molecular Weight488.35 g/mol
Exact Mass488.09
IUPAC NameN-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2CI)c1C
InChIInChI=1S/C22H22FIN4/c1-14-15(2)25-22(26-18-9-7-17(23)8-10-18)27-21(14)28-12-11-16-5-3-4-6-19(16)20(28)13-24/h3-10,20H,11-13H2,1-2H3,(H,25,26,27)
InChIKeyJCPXSTQXHUQNGN-UHFFFAOYSA-N
XLogP5.51
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.35
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine (CID 163671130) is N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2CI)c1C.
What is the InChIKey of N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine?
The InChIKey is JCPXSTQXHUQNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FIN4/c1-14-15(2)25-22(26-18-9-7-17(23)8-10-18)27-21(14)28-12-11-16-5-3-4-6-19(16)20(28)13-24/h3-10,20H,11-13H2,1-2H3,(H,25,26,27).
What are the key properties of N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine?
N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine has a molecular weight of 488.35 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 163671130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).