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

C30H43N5O10 — CID 171670358

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

N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670358) has the molecular formula C30H43N5O10 and a molecular weight of 633.70 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670358
• Molecular Formula: C30H43N5O10
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.30
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COc1ccc(CN(Cc2ccnc(N3CCN(C)CC3)n2)CC2CCCO2)cc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H35N5O3.C6H8O7/c1-27-10-12-29(13-11-27)24-25-9-8-20(26-24)17-28(18-21-5-4-14-32-21)16-19-6-7-22(30-2)23(15-19)31-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,15,21H,4-5,10-14,16-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: WJNDQBRQPMLXNM-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 195.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670358) is N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

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

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1ccc(CN(Cc2ccnc(N3CCN(C)CC3)n2)CC2CCCO2)cc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.

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

The InChIKey is WJNDQBRQPMLXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.C6H8O7/c1-27-10-12-29(13-11-27)24-25-9-8-20(26-24)17-28(18-21-5-4-14-32-21)16-19-6-7-22(30-2)23(15-19)31-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,15,21H,4-5,10-14,16-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

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

N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 633.70 g/mol, XLogP of 1.18, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).