ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

C13H16N2O4S — CID 139893324

IUPACethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc(OC)nc2)C=CCC1
InChIInChI=1S/C13H16N2O4S/c1-3-19-20(16,17)12-7-5-4-6-11(12)10-8-14-13(18-2)15-9-10/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyRRDBQLMQCZXLKI-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.91
Rot. Bonds5

About ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (PubChem CID 139893324) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
PubChem CID139893324
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc(OC)nc2)C=CCC1
InChIInChI=1S/C13H16N2O4S/c1-3-19-20(16,17)12-7-5-4-6-11(12)10-8-14-13(18-2)15-9-10/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyRRDBQLMQCZXLKI-UHFFFAOYSA-N
XLogP1.91
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine
CID 91546291
5-But-2-en-2-yl-2-methoxypyrimidine
CID 123796813
5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine
CID 126763674
Ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893318
Ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893319
Ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893320
Ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893335
Ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893346
Ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate
CID 139893356
Ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-2,4-diene-1-sulfonate
CID 139893365
Ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893370
Ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (CID 139893324) is ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate is CCOS(=O)(=O)C1=C(c2cnc(OC)nc2)C=CCC1.
What is the InChIKey of ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The InChIKey is RRDBQLMQCZXLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-19-20(16,17)12-7-5-4-6-11(12)10-8-14-13(18-2)15-9-10/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate has a molecular weight of 296.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate is sourced from PubChem (CID 139893324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).