1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid

C28H27N5O5 — CID 144757380

About 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid

1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 144757380) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid
• PubChem CID: 144757380
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(Cn2c(Nc3ccc(Oc4ccccn4)cc3)nc(=O)n([C@H](C)C3(C(=O)O)CC3)c2=O)cc1
• InChI: InChI=1S/C28H27N5O5/c1-18-6-8-20(9-7-18)17-32-25(30-21-10-12-22(13-11-21)38-23-5-3-4-16-29-23)31-26(36)33(27(32)37)19(2)28(14-15-28)24(34)35/h3-13,16,19H,14-15,17H2,1-2H3,(H,34,35)(H,30,31,36)/t19-/m1/s1
• InChIKey: JWCFNJLAZZNUQW-LJQANCHMSA-N
• XLogP: 4.12
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid (CID 144757380) is 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid is Cc1ccc(Cn2c(Nc3ccc(Oc4ccccn4)cc3)nc(=O)n([C@H](C)C3(C(=O)O)CC3)c2=O)cc1.

What is the InChIKey of 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid?

The InChIKey is JWCFNJLAZZNUQW-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-18-6-8-20(9-7-18)17-32-25(30-21-10-12-22(13-11-21)38-23-5-3-4-16-29-23)31-26(36)33(27(32)37)19(2)28(14-15-28)24(34)35/h3-13,16,19H,14-15,17H2,1-2H3,(H,34,35)(H,30,31,36)/t19-/m1/s1.

What are the key properties of 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid?

1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 513.55 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144757380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).