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

C31H37N3O10 — CID 171670365

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

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 171670365) has the molecular formula C31H37N3O10 and a molecular weight of 611.65 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine
• PubChem CID: 171670365
• Molecular Formula: C31H37N3O10
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine
• SMILES: COc1ccc(CN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC2CCCO2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H29N3O3.C6H8O7/c1-29-22-9-5-19(6-10-22)16-28(18-24-4-3-13-31-24)17-20-14-26-25(27-15-20)21-7-11-23(30-2)12-8-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12,14-15,24H,3-4,13,16-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: WYSBGVLBSACOHB-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 188.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	3.09
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-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine (CID 171670365) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine.

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

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine is COc1ccc(CN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC2CCCO2)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-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine?

The InChIKey is WYSBGVLBSACOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.C6H8O7/c1-29-22-9-5-19(6-10-22)16-28(18-24-4-3-13-31-24)17-20-14-26-25(27-15-20)21-7-11-23(30-2)12-8-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12,14-15,24H,3-4,13,16-18H2,1-2H3;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-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine?

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 611.65 g/mol, XLogP of 3.09, 14 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-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 171670365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).