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

C28H39N3O10 — CID 171672130

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

N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672130) has the molecular formula C28H39N3O10 and a molecular weight of 577.63 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171672130
• Molecular Formula: C28H39N3O10
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.26
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COc1ccc(CN(Cc2cnc(C(C)C)nc2)CC2CCCO2)c(OC)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H31N3O3.C6H8O7/c1-16(2)22-23-11-17(12-24-22)13-25(15-20-6-5-9-28-20)14-18-7-8-19(26-3)10-21(18)27-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,10-12,16,20H,5-6,9,13-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: ANRQHBZYFXNBBI-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 188.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672130) is N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

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

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1ccc(CN(Cc2cnc(C(C)C)nc2)CC2CCCO2)c(OC)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is ANRQHBZYFXNBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.C6H8O7/c1-16(2)22-23-11-17(12-24-22)13-25(15-20-6-5-9-28-20)14-18-7-8-19(26-3)10-21(18)27-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,10-12,16,20H,5-6,9,13-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 577.63 g/mol, XLogP of 2.55, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).