N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H36N4O7 — CID 118747333

IUPACN-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCc1ncc(CN(C)C2CCN(C(C)C)CC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28N4.C6H8O7/c1-5-16-17-10-14(11-18-16)12-19(4)15-6-8-20(9-7-15)13(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,13,15H,5-9,12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGDQFYJZKQQBAGM-UHFFFAOYSA-N
MW468.55 g/mol
LogP1.10
Rot. Bonds10

About N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118747333) has the molecular formula C22H36N4O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118747333
Molecular FormulaC22H36N4O7
Molecular Weight468.55 g/mol
Exact Mass468.26
IUPAC NameN-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCc1ncc(CN(C)C2CCN(C(C)C)CC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28N4.C6H8O7/c1-5-16-17-10-14(11-18-16)12-19(4)15-6-8-20(9-7-15)13(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,13,15H,5-9,12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGDQFYJZKQQBAGM-UHFFFAOYSA-N
XLogP1.10
TPSA164.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118747333) is N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCc1ncc(CN(C)C2CCN(C(C)C)CC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is GDQFYJZKQQBAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.C6H8O7/c1-5-16-17-10-14(11-18-16)12-19(4)15-6-8-20(9-7-15)13(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,13,15H,5-9,12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 1.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118747333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).