6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C25H23ClN4O3S — CID 171902977

About 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902977) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171902977
• Molecular Formula: C25H23ClN4O3S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.12
• IUPAC Name: 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: CC(C)(O)CNc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2c1
• InChI: InChI=1S/C25H23ClN4O3S/c1-25(2,33)13-28-15-8-7-14-11-27-12-20(17(14)9-15)30-23(31)22-19(29-24(30)32)10-21(34-22)16-5-3-4-6-18(16)26/h3-12,19,22,28,33H,13H2,1-2H3,(H,29,32)
• InChIKey: DVVAIXNXRWNMLN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902977) is 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is CC(C)(O)CNc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2c1.

What is the InChIKey of 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is DVVAIXNXRWNMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-25(2,33)13-28-15-8-7-14-11-27-12-20(17(14)9-15)30-23(31)22-19(29-24(30)32)10-21(34-22)16-5-3-4-6-18(16)26/h3-12,19,22,28,33H,13H2,1-2H3,(H,29,32).

What are the key properties of 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 495.00 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).