6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

C26H28ClN7O5 — CID 123378659

About 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 123378659) has the molecular formula C26H28ClN7O5 and a molecular weight of 554.01 g/mol. Its IUPAC name is 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
• PubChem CID: 123378659
• Molecular Formula: C26H28ClN7O5
• Molecular Weight: 554.01 g/mol
• Exact Mass: 553.18
• IUPAC Name: 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
• SMILES: CNCC(O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4[nH]c(=O)[nH]c(=O)c4C3)n2)c1
• InChI: InChI=1S/C26H28ClN7O5/c1-12-22(21-13(2)33-39-14(21)3)30-23(17-7-16(5-6-19(17)27)38-11-15(35)8-28-4)31-24(12)34-9-18-20(10-34)29-26(37)32-25(18)36/h5-7,15,28,35H,8-11H2,1-4H3,(H2,29,32,36,37)
• InChIKey: KSGBNMZMLVIXGJ-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 162.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.01
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?

The IUPAC name of 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 123378659) is 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is CNCC(O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4[nH]c(=O)[nH]c(=O)c4C3)n2)c1.

What is the InChIKey of 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?

The InChIKey is KSGBNMZMLVIXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O5/c1-12-22(21-13(2)33-39-14(21)3)30-23(17-7-16(5-6-19(17)27)38-11-15(35)8-28-4)31-24(12)34-9-18-20(10-34)29-26(37)32-25(18)36/h5-7,15,28,35H,8-11H2,1-4H3,(H2,29,32,36,37).

What are the key properties of 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?

6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 554.01 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 123378659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).