2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C30H37N7O4 — CID 91204453

About 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 91204453) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

• Compound Name: 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• PubChem CID: 91204453
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• SMILES: Cc1ccc(OC[C@H](O)CNC2=NCNC(=O)C2c2nc3cc4c(cc3[nH]2)CN(C2CCN(C)CC2)C4=O)c(C)c1
• InChI: InChI=1S/C30H37N7O4/c1-17-4-5-25(18(2)10-17)41-15-21(38)13-31-27-26(29(39)33-16-32-27)28-34-23-11-19-14-37(20-6-8-36(3)9-7-20)30(40)22(19)12-24(23)35-28/h4-5,10-12,20-21,26,38H,6-9,13-16H2,1-3H3,(H,31,32)(H,33,39)(H,34,35)/t21-,26?/m1/s1
• InChIKey: DSFMUMODDMSUAF-OSMGYRLQSA-N
• XLogP: 1.83
• TPSA: 135.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The IUPAC name of 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 91204453) is 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

What is the SMILES notation for 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The canonical SMILES for 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is Cc1ccc(OC[C@H](O)CNC2=NCNC(=O)C2c2nc3cc4c(cc3[nH]2)CN(C2CCN(C)CC2)C4=O)c(C)c1.

What is the InChIKey of 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The InChIKey is DSFMUMODDMSUAF-OSMGYRLQSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-17-4-5-25(18(2)10-17)41-15-21(38)13-31-27-26(29(39)33-16-32-27)28-34-23-11-19-14-37(20-6-8-36(3)9-7-20)30(40)22(19)12-24(23)35-28/h4-5,10-12,20-21,26,38H,6-9,13-16H2,1-3H3,(H,31,32)(H,33,39)(H,34,35)/t21-,26?/m1/s1.

What are the key properties of 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 559.67 g/mol, XLogP of 1.83, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-6-oxo-2,5-dihydro-1H-pyrimidin-5-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 91204453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).