4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile

C22H14IN5O2S2 — CID 90654617

About 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile

4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 90654617) has the molecular formula C22H14IN5O2S2 and a molecular weight of 571.43 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
• PubChem CID: 90654617
• Molecular Formula: C22H14IN5O2S2
• Molecular Weight: 571.43 g/mol
• Exact Mass: 570.96
• IUPAC Name: 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(N)nc(SCc2csc(-c3ccc(I)cc3)n2)nc1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H14IN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
• InChIKey: JUYJYMJIYNUBGQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (CID 90654617) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccc(I)cc3)n2)nc1-c1ccc2c(c1)OCO2.

What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?

The InChIKey is JUYJYMJIYNUBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14IN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28).

What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?

4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 571.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).