ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate

C22H21ClFN5O3 — CID 59353375

IUPACethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2N2CCOCC2)n1
InChIInChI=1S/C22H21ClFN5O3/c1-2-32-21(30)19-5-3-4-18(27-19)17-13-25-22(26-16-11-14(23)10-15(24)12-16)28-20(17)29-6-8-31-9-7-29/h3-5,10-13H,2,6-9H2,1H3,(H,25,26,28)
InChIKeyUHOVKCACAUODLA-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.09
Rot. Bonds6

About ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate

ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate (PubChem CID 59353375) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
PubChem CID59353375
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Nameethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2N2CCOCC2)n1
InChIInChI=1S/C22H21ClFN5O3/c1-2-32-21(30)19-5-3-4-18(27-19)17-13-25-22(26-16-11-14(23)10-15(24)12-16)28-20(17)29-6-8-31-9-7-29/h3-5,10-13H,2,6-9H2,1H3,(H,25,26,28)
InChIKeyUHOVKCACAUODLA-UHFFFAOYSA-N
XLogP4.09
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate (CID 59353375) is ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2N2CCOCC2)n1.
What is the InChIKey of ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
The InChIKey is UHOVKCACAUODLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c1-2-32-21(30)19-5-3-4-18(27-19)17-13-25-22(26-16-11-14(23)10-15(24)12-16)28-20(17)29-6-8-31-9-7-29/h3-5,10-13H,2,6-9H2,1H3,(H,25,26,28).
What are the key properties of ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate has a molecular weight of 457.89 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 59353375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).