(2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate

C8H14N4O5S — CID 70926549

IUPAC(2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate
SMILESCCCCOc1nc(N)nc(N)c1OS(=O)(=O)O
InChIInChI=1S/C8H14N4O5S/c1-2-3-4-16-7-5(17-18(13,14)15)6(9)11-8(10)12-7/h2-4H2,1H3,(H,13,14,15)(H4,9,10,11,12)
InChIKeyKLNZUFRTRJNLGF-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.00
Rot. Bonds6

About (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate

(2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate (PubChem CID 70926549) has the molecular formula C8H14N4O5S and a molecular weight of 278.29 g/mol. Its IUPAC name is (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate
PubChem CID70926549
Molecular FormulaC8H14N4O5S
Molecular Weight278.29 g/mol
Exact Mass278.07
IUPAC Name(2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate
SMILESCCCCOc1nc(N)nc(N)c1OS(=O)(=O)O
InChIInChI=1S/C8H14N4O5S/c1-2-3-4-16-7-5(17-18(13,14)15)6(9)11-8(10)12-7/h2-4H2,1H3,(H,13,14,15)(H4,9,10,11,12)
InChIKeyKLNZUFRTRJNLGF-UHFFFAOYSA-N
XLogP0.00
TPSA150.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-heptoxy-5-nitrosopyrimidine-2,4-diamine
CID 5329580
1-(2-amino-4-butoxypteridin-6-yl)ethanone
CID 102402627
(4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate
CID 130017433
4-heptoxy-6-methylthieno[2,3-d]pyrimidin-2-amine
CID 103331259
3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol
CID 118188233
2-amino-4-butoxy-6H-pyrido[4,3-d]pyrimidin-5-one
CID 170186267
1-(2-amino-4-butoxypteridin-6-yl)ethanol
CID 15929244
butyl hydrogen sulfate;hydrazine
CID 88762415
5-amino-6-butoxypyridine-2-carboxylic acid
CID 114408773
6-butoxy-5-methyl-2-propylpyrimidin-4-amine
CID 80989223
3-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)oxypropan-1-ol
CID 103331610
butyl 2-butoxy-5-chloropyridine-3-carboxylate
CID 91664640

Frequently Asked Questions

What is the IUPAC name of (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate?
The IUPAC name of (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate (CID 70926549) is (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate.
What is the SMILES notation for (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate?
The canonical SMILES for (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate is CCCCOc1nc(N)nc(N)c1OS(=O)(=O)O.
What is the InChIKey of (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate?
The InChIKey is KLNZUFRTRJNLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O5S/c1-2-3-4-16-7-5(17-18(13,14)15)6(9)11-8(10)12-7/h2-4H2,1H3,(H,13,14,15)(H4,9,10,11,12).
What are the key properties of (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate?
(2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate has a molecular weight of 278.29 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diamino-6-butoxypyrimidin-5-yl) hydrogen sulfate is sourced from PubChem (CID 70926549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).