2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine

C29H34N4O9 — CID 171700489

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 171700489) has the molecular formula C29H34N4O9 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
• PubChem CID: 171700489
• Molecular Formula: C29H34N4O9
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.23
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
• SMILES: COc1ccc(-c2ncc(CN(Cc3ccccn3)CC3CCCO3)cn2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H26N4O2.C6H8O7/c1-28-21-9-7-19(8-10-21)23-25-13-18(14-26-23)15-27(17-22-6-4-12-29-22)16-20-5-2-3-11-24-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5,7-11,13-14,22H,4,6,12,15-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: NSXBVBMEHDMFDI-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 192.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine (CID 171700489) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine is COc1ccc(-c2ncc(CN(Cc3ccccn3)CC3CCCO3)cn2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?

The InChIKey is NSXBVBMEHDMFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.C6H8O7/c1-28-21-9-7-19(8-10-21)23-25-13-18(14-26-23)15-27(17-22-6-4-12-29-22)16-20-5-2-3-11-24-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5,7-11,13-14,22H,4,6,12,15-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 582.61 g/mol, XLogP of 2.48, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 171700489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).