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

C23H15N5O4S2 — CID 90654615

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

4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 90654615) has the molecular formula C23H15N5O4S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
• PubChem CID: 90654615
• Molecular Formula: C23H15N5O4S2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.06
• IUPAC Name: 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(N)nc(SCc2csc(-c3ccc4c(c3)OCO4)n2)nc1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H15N5O4S2/c24-7-15-20(12-1-3-16-18(5-12)31-10-29-16)27-23(28-21(15)25)34-9-14-8-33-22(26-14)13-2-4-17-19(6-13)32-11-30-17/h1-6,8H,9-11H2,(H2,25,27,28)
• InChIKey: HOUBCWAHGZVHCO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 125.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (CID 90654615) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccc4c(c3)OCO4)n2)nc1-c1ccc2c(c1)OCO2.

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

The InChIKey is HOUBCWAHGZVHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O4S2/c24-7-15-20(12-1-3-16-18(5-12)31-10-29-16)27-23(28-21(15)25)34-9-14-8-33-22(26-14)13-2-4-17-19(6-13)32-11-30-17/h1-6,8H,9-11H2,(H2,25,27,28).

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

4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 489.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).