7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C27H24FN5O4 — CID 153371892

About 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 153371892) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 153371892
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• SMILES: Cc1cnc(Nc2cccc3c2OCO3)nc1-c1cc2n(c1)CCN(Cc1cc(F)ccc1CO)C2=O
• InChI: InChI=1S/C27H24FN5O4/c1-16-11-29-27(30-21-3-2-4-23-25(21)37-15-36-23)31-24(16)19-10-22-26(35)33(8-7-32(22)13-19)12-18-9-20(28)6-5-17(18)14-34/h2-6,9-11,13,34H,7-8,12,14-15H2,1H3,(H,29,30,31)
• InChIKey: USYSFMBVZZCGHT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 153371892) is 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

What is the SMILES notation for 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is Cc1cnc(Nc2cccc3c2OCO3)nc1-c1cc2n(c1)CCN(Cc1cc(F)ccc1CO)C2=O.

What is the InChIKey of 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is USYSFMBVZZCGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-16-11-29-27(30-21-3-2-4-23-25(21)37-15-36-23)31-24(16)19-10-22-26(35)33(8-7-32(22)13-19)12-18-9-20(28)6-5-17(18)14-34/h2-6,9-11,13,34H,7-8,12,14-15H2,1H3,(H,29,30,31).

What are the key properties of 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 501.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 153371892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).