(2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate

C15H14N4O3S — CID 46888231

IUPAC(2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate
SMILESNc1ncc(COS(=O)(=O)c2ccc3ccccc3c2)c(N)n1
InChIInChI=1S/C15H14N4O3S/c16-14-12(8-18-15(17)19-14)9-22-23(20,21)13-6-5-10-3-1-2-4-11(10)7-13/h1-8H,9H2,(H4,16,17,18,19)
InChIKeyJAQUTSXRIMJXAY-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.70
Rot. Bonds4

About (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate

(2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate (PubChem CID 46888231) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate.

Molecular Properties

Compound Name(2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate
PubChem CID46888231
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name(2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate
SMILESNc1ncc(COS(=O)(=O)c2ccc3ccccc3c2)c(N)n1
InChIInChI=1S/C15H14N4O3S/c16-14-12(8-18-15(17)19-14)9-22-23(20,21)13-6-5-10-3-1-2-4-11(10)7-13/h1-8H,9H2,(H4,16,17,18,19)
InChIKeyJAQUTSXRIMJXAY-UHFFFAOYSA-N
XLogP1.70
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate?
The IUPAC name of (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate (CID 46888231) is (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate.
What is the SMILES notation for (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate?
The canonical SMILES for (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate is Nc1ncc(COS(=O)(=O)c2ccc3ccccc3c2)c(N)n1.
What is the InChIKey of (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate?
The InChIKey is JAQUTSXRIMJXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c16-14-12(8-18-15(17)19-14)9-22-23(20,21)13-6-5-10-3-1-2-4-11(10)7-13/h1-8H,9H2,(H4,16,17,18,19).
What are the key properties of (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate?
(2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate has a molecular weight of 330.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate is sourced from PubChem (CID 46888231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).