1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione

C25H24ClN5O5 — CID 118945679

About 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione (PubChem CID 118945679) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione
• PubChem CID: 118945679
• Molecular Formula: C25H24ClN5O5
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.15
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione
• SMILES: O=c1nc(Nc2ccc(Oc3ccnc(CO)c3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CCCO
• InChI: InChI=1S/C25H24ClN5O5/c26-18-4-2-17(3-5-18)15-31-23(29-24(34)30(25(31)35)12-1-13-32)28-19-6-8-21(9-7-19)36-22-10-11-27-20(14-22)16-33/h2-11,14,32-33H,1,12-13,15-16H2,(H,28,29,34)
• InChIKey: FTIXPJIIRLTPEV-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 131.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione (CID 118945679) is 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione is O=c1nc(Nc2ccc(Oc3ccnc(CO)c3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CCCO.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione?

The InChIKey is FTIXPJIIRLTPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5/c26-18-4-2-17(3-5-18)15-31-23(29-24(34)30(25(31)35)12-1-13-32)28-19-6-8-21(9-7-19)36-22-10-11-27-20(14-22)16-33/h2-11,14,32-33H,1,12-13,15-16H2,(H,28,29,34).

What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione?

1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione has a molecular weight of 509.95 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 118945679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).