2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate

C11H14N4O4S — CID 139087412

IUPAC2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Nc1cc(=O)[nH]c(N)[nH+]1
InChIInChI=1S/C7H8O3S.C4H6N4O/c1-6-2-4-7(5-3-6)11(8,9)10;5-2-1-3(9)8-4(6)7-2/h2-5H,1H3,(H,8,9,10);1H,(H5,5,6,7,8,9)
InChIKeyPHIWDCJWEZICCZ-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.75
Rot. Bonds1

About 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate

2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate (PubChem CID 139087412) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate
PubChem CID139087412
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Nc1cc(=O)[nH]c(N)[nH+]1
InChIInChI=1S/C7H8O3S.C4H6N4O/c1-6-2-4-7(5-3-6)11(8,9)10;5-2-1-3(9)8-4(6)7-2/h2-5H,1H3,(H,8,9,10);1H,(H5,5,6,7,8,9)
InChIKeyPHIWDCJWEZICCZ-UHFFFAOYSA-N
XLogP-0.75
TPSA156.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.75
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 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate?
The IUPAC name of 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate (CID 139087412) is 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate.
What is the SMILES notation for 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate?
The canonical SMILES for 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Nc1cc(=O)[nH]c(N)[nH+]1.
What is the InChIKey of 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate?
The InChIKey is PHIWDCJWEZICCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H6N4O/c1-6-2-4-7(5-3-6)11(8,9)10;5-2-1-3(9)8-4(6)7-2/h2-5H,1H3,(H,8,9,10);1H,(H5,5,6,7,8,9).
What are the key properties of 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate?
2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate has a molecular weight of 298.32 g/mol, XLogP of -0.75, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1H-pyrimidin-3-ium-6-one;4-methylbenzenesulfonate is sourced from PubChem (CID 139087412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).