5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid

C11H13ClN4O5S — CID 44531193

IUPAC5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid
SMILESCc1nc(N)nc(N)c1Oc1cccc(Cl)c1.O=S(=O)(O)O
InChIInChI=1S/C11H11ClN4O.H2O4S/c1-6-9(10(13)16-11(14)15-6)17-8-4-2-3-7(12)5-8;1-5(2,3)4/h2-5H,1H3,(H4,13,14,15,16);(H2,1,2,3,4)
InChIKeyBXXMIQUQWMOFAL-UHFFFAOYSA-N
MW348.77 g/mol
LogP1.74
Rot. Bonds2

About 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid

5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid (PubChem CID 44531193) has the molecular formula C11H13ClN4O5S and a molecular weight of 348.77 g/mol. Its IUPAC name is 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid.

Molecular Properties

Compound Name5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid
PubChem CID44531193
Molecular FormulaC11H13ClN4O5S
Molecular Weight348.77 g/mol
Exact Mass348.03
IUPAC Name5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid
SMILESCc1nc(N)nc(N)c1Oc1cccc(Cl)c1.O=S(=O)(O)O
InChIInChI=1S/C11H11ClN4O.H2O4S/c1-6-9(10(13)16-11(14)15-6)17-8-4-2-3-7(12)5-8;1-5(2,3)4/h2-5H,1H3,(H4,13,14,15,16);(H2,1,2,3,4)
InChIKeyBXXMIQUQWMOFAL-UHFFFAOYSA-N
XLogP1.74
TPSA161.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid?
The IUPAC name of 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid (CID 44531193) is 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid.
What is the SMILES notation for 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid?
The canonical SMILES for 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid is Cc1nc(N)nc(N)c1Oc1cccc(Cl)c1.O=S(=O)(O)O.
What is the InChIKey of 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid?
The InChIKey is BXXMIQUQWMOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O.H2O4S/c1-6-9(10(13)16-11(14)15-6)17-8-4-2-3-7(12)5-8;1-5(2,3)4/h2-5H,1H3,(H4,13,14,15,16);(H2,1,2,3,4).
What are the key properties of 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid?
5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid has a molecular weight of 348.77 g/mol, XLogP of 1.74, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenoxy)-6-methylpyrimidine-2,4-diamine;sulfuric acid is sourced from PubChem (CID 44531193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).