ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate

C19H18FN3O5S — CID 68944592

IUPACethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
SMILESCCOC(=O)C(C)n1c(=O)c(-c2ccccc2F)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C19H18FN3O5S/c1-4-28-18(25)11(2)23-16-12(10-21-19(22-16)29(3,26)27)9-14(17(23)24)13-7-5-6-8-15(13)20/h5-11H,4H2,1-3H3
InChIKeyCDYFEKKHPHOAGA-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate

ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate (PubChem CID 68944592) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
PubChem CID68944592
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Nameethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
SMILESCCOC(=O)C(C)n1c(=O)c(-c2ccccc2F)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C19H18FN3O5S/c1-4-28-18(25)11(2)23-16-12(10-21-19(22-16)29(3,26)27)9-14(17(23)24)13-7-5-6-8-15(13)20/h5-11H,4H2,1-3H3
InChIKeyCDYFEKKHPHOAGA-UHFFFAOYSA-N
XLogP2.13
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate?
The IUPAC name of ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate (CID 68944592) is ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate?
The canonical SMILES for ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate is CCOC(=O)C(C)n1c(=O)c(-c2ccccc2F)cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate?
The InChIKey is CDYFEKKHPHOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c1-4-28-18(25)11(2)23-16-12(10-21-19(22-16)29(3,26)27)9-14(17(23)24)13-7-5-6-8-15(13)20/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate?
ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate has a molecular weight of 419.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate is sourced from PubChem (CID 68944592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).