5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C28H27Cl2N5O3 — CID 160701490

About 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 160701490) has the molecular formula C28H27Cl2N5O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

• Compound Name: 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
• PubChem CID: 160701490
• Molecular Formula: C28H27Cl2N5O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.15
• IUPAC Name: 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
• SMILES: COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(C1=CC(Cl)=CCC1=O)C2=O
• InChI: InChI=1S/C28H27Cl2N5O3/c1-15(2)34-21(20-14-31-28(33(3)4)32-26(20)38-5)13-19-25(34)24(16-6-8-17(29)9-7-16)35(27(19)37)22-12-18(30)10-11-23(22)36/h6-10,12-15,24H,11H2,1-5H3
• InChIKey: RQRDHDIKZBTHIU-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

The IUPAC name of 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 160701490) is 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

What is the SMILES notation for 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

The canonical SMILES for 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(C1=CC(Cl)=CCC1=O)C2=O.

What is the InChIKey of 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

The InChIKey is RQRDHDIKZBTHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O3/c1-15(2)34-21(20-14-31-28(33(3)4)32-26(20)38-5)13-19-25(34)24(16-6-8-17(29)9-7-16)35(27(19)37)22-12-18(30)10-11-23(22)36/h6-10,12-15,24H,11H2,1-5H3.

What are the key properties of 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 552.46 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 160701490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).