ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate

C12H14ClN3O3S — CID 139893356

IUPACethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc(N)nc2)C=C(Cl)CC1
InChIInChI=1S/C12H14ClN3O3S/c1-2-19-20(17,18)11-4-3-9(13)5-10(11)8-6-15-12(14)16-7-8/h5-7H,2-4H2,1H3,(H2,14,15,16)
InChIKeyDBLMCWZQWWZSKI-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate

ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate (PubChem CID 139893356) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate
PubChem CID139893356
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Nameethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc(N)nc2)C=C(Cl)CC1
InChIInChI=1S/C12H14ClN3O3S/c1-2-19-20(17,18)11-4-3-9(13)5-10(11)8-6-15-12(14)16-7-8/h5-7H,2-4H2,1H3,(H2,14,15,16)
InChIKeyDBLMCWZQWWZSKI-UHFFFAOYSA-N
XLogP2.05
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate (CID 139893356) is ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate is CCOS(=O)(=O)C1=C(c2cnc(N)nc2)C=C(Cl)CC1.
What is the InChIKey of ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate?
The InChIKey is DBLMCWZQWWZSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-2-19-20(17,18)11-4-3-9(13)5-10(11)8-6-15-12(14)16-7-8/h5-7H,2-4H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate?
ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate has a molecular weight of 315.78 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate is sourced from PubChem (CID 139893356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).