ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C20H16ClFN4O3 — CID 58866010

IUPACethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1COC2
InChIInChI=1S/C20H16ClFN4O3/c1-2-29-20(27)13-8-23-6-5-16(13)24-19-14-9-28-10-17(14)25-18(26-19)12-7-11(21)3-4-15(12)22/h3-8H,2,9-10H2,1H3,(H,23,24,25,26)
InChIKeyDWNJGWGLELBODS-UHFFFAOYSA-N
MW414.82 g/mol
LogP4.28
Rot. Bonds5

About ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 58866010) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID58866010
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Nameethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1COC2
InChIInChI=1S/C20H16ClFN4O3/c1-2-29-20(27)13-8-23-6-5-16(13)24-19-14-9-28-10-17(14)25-18(26-19)12-7-11(21)3-4-15(12)22/h3-8H,2,9-10H2,1H3,(H,23,24,25,26)
InChIKeyDWNJGWGLELBODS-UHFFFAOYSA-N
XLogP4.28
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 58866010) is ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1COC2.
What is the InChIKey of ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is DWNJGWGLELBODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c1-2-29-20(27)13-8-23-6-5-16(13)24-19-14-9-28-10-17(14)25-18(26-19)12-7-11(21)3-4-15(12)22/h3-8H,2,9-10H2,1H3,(H,23,24,25,26).
What are the key properties of ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 414.82 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58866010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).