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

C29H20ClN5O2S2 — CID 122188832

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

4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 122188832) has the molecular formula C29H20ClN5O2S2 and a molecular weight of 570.10 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
• PubChem CID: 122188832
• Molecular Formula: C29H20ClN5O2S2
• Molecular Weight: 570.10 g/mol
• Exact Mass: 569.07
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(NCc2ccccc2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H20ClN5O2S2/c30-21-9-6-19(7-10-21)28-33-22(15-38-28)16-39-29-34-26(20-8-11-24-25(12-20)37-17-36-24)23(13-31)27(35-29)32-14-18-4-2-1-3-5-18/h1-12,15H,14,16-17H2,(H,32,34,35)
• InChIKey: MDHIYDULPGDWHY-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.10
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (CID 122188832) is 4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is N#Cc1c(NCc2ccccc2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc2c(c1)OCO2.

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

The InChIKey is MDHIYDULPGDWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5O2S2/c30-21-9-6-19(7-10-21)28-33-22(15-38-28)16-39-29-34-26(20-8-11-24-25(12-20)37-17-36-24)23(13-31)27(35-29)32-14-18-4-2-1-3-5-18/h1-12,15H,14,16-17H2,(H,32,34,35).

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

4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 570.10 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122188832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).