4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol

C15H25Cl2N3O5 — CID 18772485

IUPAC4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol
SMILESCC(O)CN(CC(C)O)CC(C)O.Nc1cc(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C9H21NO3.C6H4Cl2N2O2/c1-7(11)4-10(5-8(2)12)6-9(3)13;7-3-1-2(9)4(8)5(10-3)6(11)12/h7-9,11-13H,4-6H2,1-3H3;1H,(H2,9,10)(H,11,12)
InChIKeySLYAVQCIBHSIQW-UHFFFAOYSA-N
MW398.29 g/mol
LogP1.10
Rot. Bonds7

About 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol

4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol (PubChem CID 18772485) has the molecular formula C15H25Cl2N3O5 and a molecular weight of 398.29 g/mol. Its IUPAC name is 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol.

Molecular Properties

Compound Name4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol
PubChem CID18772485
Molecular FormulaC15H25Cl2N3O5
Molecular Weight398.29 g/mol
Exact Mass397.12
IUPAC Name4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol
SMILESCC(O)CN(CC(C)O)CC(C)O.Nc1cc(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C9H21NO3.C6H4Cl2N2O2/c1-7(11)4-10(5-8(2)12)6-9(3)13;7-3-1-2(9)4(8)5(10-3)6(11)12/h7-9,11-13H,4-6H2,1-3H3;1H,(H2,9,10)(H,11,12)
InChIKeySLYAVQCIBHSIQW-UHFFFAOYSA-N
XLogP1.10
TPSA140.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol?
The IUPAC name of 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol (CID 18772485) is 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol.
What is the SMILES notation for 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol?
The canonical SMILES for 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol is CC(O)CN(CC(C)O)CC(C)O.Nc1cc(Cl)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol?
The InChIKey is SLYAVQCIBHSIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3.C6H4Cl2N2O2/c1-7(11)4-10(5-8(2)12)6-9(3)13;7-3-1-2(9)4(8)5(10-3)6(11)12/h7-9,11-13H,4-6H2,1-3H3;1H,(H2,9,10)(H,11,12).
What are the key properties of 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol?
4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol has a molecular weight of 398.29 g/mol, XLogP of 1.10, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,6-dichloropyridine-2-carboxylic acid;1-[bis(2-hydroxypropyl)amino]propan-2-ol is sourced from PubChem (CID 18772485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).