6-chloropyrimidine-2,4-diamine;methanesulfonic acid

C5H9ClN4O3S — CID 173351534

IUPAC6-chloropyrimidine-2,4-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1cc(Cl)nc(N)n1
InChIInChI=1S/C4H5ClN4.CH4O3S/c5-2-1-3(6)9-4(7)8-2;1-5(2,3)4/h1H,(H4,6,7,8,9);1H3,(H,2,3,4)
InChIKeyJATVITFTCFIPAD-UHFFFAOYSA-N
MW240.67 g/mol
LogP-0.20
Rot. Bonds

About 6-chloropyrimidine-2,4-diamine;methanesulfonic acid

6-chloropyrimidine-2,4-diamine;methanesulfonic acid (PubChem CID 173351534) has the molecular formula C5H9ClN4O3S and a molecular weight of 240.67 g/mol. Its IUPAC name is 6-chloropyrimidine-2,4-diamine;methanesulfonic acid.

Molecular Properties

Compound Name6-chloropyrimidine-2,4-diamine;methanesulfonic acid
PubChem CID173351534
Molecular FormulaC5H9ClN4O3S
Molecular Weight240.67 g/mol
Exact Mass240.01
IUPAC Name6-chloropyrimidine-2,4-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1cc(Cl)nc(N)n1
InChIInChI=1S/C4H5ClN4.CH4O3S/c5-2-1-3(6)9-4(7)8-2;1-5(2,3)4/h1H,(H4,6,7,8,9);1H3,(H,2,3,4)
InChIKeyJATVITFTCFIPAD-UHFFFAOYSA-N
XLogP-0.20
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-chloropyrimidine-2,4-diamine;methanesulfonic acid?
The IUPAC name of 6-chloropyrimidine-2,4-diamine;methanesulfonic acid (CID 173351534) is 6-chloropyrimidine-2,4-diamine;methanesulfonic acid.
What is the SMILES notation for 6-chloropyrimidine-2,4-diamine;methanesulfonic acid?
The canonical SMILES for 6-chloropyrimidine-2,4-diamine;methanesulfonic acid is CS(=O)(=O)O.Nc1cc(Cl)nc(N)n1.
What is the InChIKey of 6-chloropyrimidine-2,4-diamine;methanesulfonic acid?
The InChIKey is JATVITFTCFIPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN4.CH4O3S/c5-2-1-3(6)9-4(7)8-2;1-5(2,3)4/h1H,(H4,6,7,8,9);1H3,(H,2,3,4).
What are the key properties of 6-chloropyrimidine-2,4-diamine;methanesulfonic acid?
6-chloropyrimidine-2,4-diamine;methanesulfonic acid has a molecular weight of 240.67 g/mol, XLogP of -0.20, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyrimidine-2,4-diamine;methanesulfonic acid is sourced from PubChem (CID 173351534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).