2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid

C15H15N3O5S — CID 139645963

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid
SMILESC=CCOc1ccnc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
InChIInChI=1S/C15H15N3O5S/c1-4-7-23-9-5-6-16-13(12(9)14(19)20)24-15-17-10(21-2)8-11(18-15)22-3/h4-6,8H,1,7H2,2-3H3,(H,19,20)
InChIKeyPIWFFYIOABGPRZ-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.30
Rot. Bonds8

About 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid

2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid (PubChem CID 139645963) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid
PubChem CID139645963
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid
SMILESC=CCOc1ccnc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
InChIInChI=1S/C15H15N3O5S/c1-4-7-23-9-5-6-16-13(12(9)14(19)20)24-15-17-10(21-2)8-11(18-15)22-3/h4-6,8H,1,7H2,2-3H3,(H,19,20)
InChIKeyPIWFFYIOABGPRZ-UHFFFAOYSA-N
XLogP2.30
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid (CID 139645963) is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid is C=CCOc1ccnc(Sc2nc(OC)cc(OC)n2)c1C(=O)O.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid?
The InChIKey is PIWFFYIOABGPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-4-7-23-9-5-6-16-13(12(9)14(19)20)24-15-17-10(21-2)8-11(18-15)22-3/h4-6,8H,1,7H2,2-3H3,(H,19,20).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid?
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid has a molecular weight of 349.37 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid is sourced from PubChem (CID 139645963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).