4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile

C19H11F3IN3O3 — CID 156716019

About 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716019) has the molecular formula C19H11F3IN3O3 and a molecular weight of 513.21 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

• Compound Name: 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
• PubChem CID: 156716019
• Molecular Formula: C19H11F3IN3O3
• Molecular Weight: 513.21 g/mol
• Exact Mass: 512.98
• IUPAC Name: 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
• SMILES: Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(I)cc1C#N
• InChI: InChI=1S/C19H11F3IN3O3/c1-10-4-2-3-5-14(10)29-15-7-13(12(23)6-11(15)9-24)26-17(27)8-16(19(20,21)22)25-18(26)28/h2-8H,1H3,(H,25,28)
• InChIKey: CYSAVLRLHGHIKG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.21
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile?

The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile (CID 156716019) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile.

What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile?

The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile is Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(I)cc1C#N.

What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile?

The InChIKey is CYSAVLRLHGHIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3IN3O3/c1-10-4-2-3-5-14(10)29-15-7-13(12(23)6-11(15)9-24)26-17(27)8-16(19(20,21)22)25-18(26)28/h2-8H,1H3,(H,25,28).

What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile?

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile has a molecular weight of 513.21 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).