6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione

C28H23N5O6 — CID 3823782

About 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione

6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3823782) has the molecular formula C28H23N5O6 and a molecular weight of 525.52 g/mol. Its IUPAC name is 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
• PubChem CID: 3823782
• Molecular Formula: C28H23N5O6
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.16
• IUPAC Name: 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
• SMILES: Cc1ccccc1-n1c(O)c(C(c2ccncc2)c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H23N5O6/c1-15-7-3-5-9-18(15)32-25(36)21(23(34)30-27(32)38)20(17-11-13-29-14-12-17)22-24(35)31-28(39)33(26(22)37)19-10-6-4-8-16(19)2/h3-14,20,36-37H,1-2H3,(H,30,34,38)(H,31,35,39)
• InChIKey: PAUXTGRGKCQCIK-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 163.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione?

The IUPAC name of 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 3823782) is 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione.

What is the SMILES notation for 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione?

The canonical SMILES for 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione is Cc1ccccc1-n1c(O)c(C(c2ccncc2)c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c(=O)[nH]c1=O.

What is the InChIKey of 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione?

The InChIKey is PAUXTGRGKCQCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6/c1-15-7-3-5-9-18(15)32-25(36)21(23(34)30-27(32)38)20(17-11-13-29-14-12-17)22-24(35)31-28(39)33(26(22)37)19-10-6-4-8-16(19)2/h3-14,20,36-37H,1-2H3,(H,30,34,38)(H,31,35,39).

What are the key properties of 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione?

6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 525.52 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]-pyridin-4-ylmethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3823782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).