ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine

C25H30FIN6O2 — CID 145046885

About ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine

ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine (PubChem CID 145046885) has the molecular formula C25H30FIN6O2 and a molecular weight of 592.46 g/mol. Its IUPAC name is ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

• Compound Name: ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine
• PubChem CID: 145046885
• Molecular Formula: C25H30FIN6O2
• Molecular Weight: 592.46 g/mol
• Exact Mass: 592.15
• IUPAC Name: ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine
• SMILES: CC.CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc(C)c1C(C)(C)/C=I/O
• InChI: InChI=1S/C23H24FIN6O2.C2H6/c1-14-20(23(2,3)13-25-32)22(26-4)28-21(27-14)18-11-19(17-9-10-33-30-17)31(29-18)12-15-7-5-6-8-16(15)24;1-2/h5-11,13,32H,12H2,1-4H3,(H,26,27,28);1-2H3
• InChIKey: GDLDNZUPXNHOMA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.46
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine?

The IUPAC name of ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine (CID 145046885) is ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine.

What is the SMILES notation for ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine?

The canonical SMILES for ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine is CC.CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc(C)c1C(C)(C)/C=I/O.

What is the InChIKey of ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine?

The InChIKey is GDLDNZUPXNHOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FIN6O2.C2H6/c1-14-20(23(2,3)13-25-32)22(26-4)28-21(27-14)18-11-19(17-9-10-33-30-17)31(29-18)12-15-7-5-6-8-16(15)24;1-2/h5-11,13,32H,12H2,1-4H3,(H,26,27,28);1-2H3.

What are the key properties of ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine?

ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine has a molecular weight of 592.46 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-[1-(hydroxy-λ3-iodanylidene)-2-methylpropan-2-yl]-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 145046885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).