2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H30Cl2N6O7 — CID 10257252

IUPAC2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc(Cl)c(Cl)n1CCCCN1CCN(c2ncccn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H22Cl2N6.C6H8O7/c1-13-21-14(17)15(18)24(13)8-3-2-7-22-9-11-23(12-10-22)16-19-5-4-6-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6H,2-3,7-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNTKJAOXUEPWSCE-UHFFFAOYSA-N
MW561.42 g/mol
LogP1.64
Rot. Bonds11

About 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 10257252) has the molecular formula C22H30Cl2N6O7 and a molecular weight of 561.42 g/mol. Its IUPAC name is 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID10257252
Molecular FormulaC22H30Cl2N6O7
Molecular Weight561.42 g/mol
Exact Mass560.16
IUPAC Name2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc(Cl)c(Cl)n1CCCCN1CCN(c2ncccn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H22Cl2N6.C6H8O7/c1-13-21-14(17)15(18)24(13)8-3-2-7-22-9-11-23(12-10-22)16-19-5-4-6-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6H,2-3,7-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNTKJAOXUEPWSCE-UHFFFAOYSA-N
XLogP1.64
TPSA182.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.42
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 10257252) is 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1nc(Cl)c(Cl)n1CCCCN1CCN(c2ncccn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NTKJAOXUEPWSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N6.C6H8O7/c1-13-21-14(17)15(18)24(13)8-3-2-7-22-9-11-23(12-10-22)16-19-5-4-6-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6H,2-3,7-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 561.42 g/mol, XLogP of 1.64, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,5-dichloro-2-methylimidazol-1-yl)butyl]piperazin-1-yl]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10257252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).