(2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate

C12H14N4O3S — CID 54346153

IUPAC(2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cnc(N)nc2N)cc1
InChIInChI=1S/C12H14N4O3S/c1-8-2-4-10(5-3-8)20(17,18)19-7-9-6-15-12(14)16-11(9)13/h2-6H,7H2,1H3,(H4,13,14,15,16)
InChIKeyUCLBQQIMKSDCPQ-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.85
Rot. Bonds4

About (2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate

(2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate (PubChem CID 54346153) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is (2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate
PubChem CID54346153
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name(2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cnc(N)nc2N)cc1
InChIInChI=1S/C12H14N4O3S/c1-8-2-4-10(5-3-8)20(17,18)19-7-9-6-15-12(14)16-11(9)13/h2-6H,7H2,1H3,(H4,13,14,15,16)
InChIKeyUCLBQQIMKSDCPQ-UHFFFAOYSA-N
XLogP0.85
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.85
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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Related Compounds

2-Tosyliminopyrimidine
CID 403569
(2,4-Diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate
CID 46888231
1-(2-Aminopyrimidin-4-yl)-3-(4-methylphenyl)sulfonylurea
CID 137639087
1-[4-(Methyl-phenyl)sulfonyl]-3-(pyrimidin-2-yl)urea
CID 4628113
N-(2-chloropyrimidin-4-yl)-4-methylbenzenesulfonamide
CID 113565449
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 2820254
2-amino-N-benzylpyrimidine-5-sulfonamide
CID 16031257
5-[(4-methylphenyl)sulfonyl]-N~2~,N~2~-dipropylpyrimidine-2,4-diamine
CID 53490633
2-N,2-N-diethyl-5-(3-methylphenyl)sulfonylpyrimidine-2,4-diamine
CID 53490773
5-[(3-methylphenyl)sulfonyl]-N~2~,N~2~-dipropylpyrimidine-2,4-diamine
CID 53490774
2,4,6-trimethyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 2851475
4-amino-N-(4-fluorobenzyl)pyrimidine-5-sulfonamide
CID 129709111

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate (CID 54346153) is (2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cnc(N)nc2N)cc1.
What is the InChIKey of (2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is UCLBQQIMKSDCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8-2-4-10(5-3-8)20(17,18)19-7-9-6-15-12(14)16-11(9)13/h2-6H,7H2,1H3,(H4,13,14,15,16).
What are the key properties of (2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate?
(2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 294.34 g/mol, XLogP of 0.85, 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 4-methylbenzenesulfonate is sourced from PubChem (CID 54346153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).