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

C21H19ClFN5O3 — CID 59354454

IUPACmethyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1
InChIInChI=1S/C21H19ClFN5O3/c1-30-20(29)18-10-13(4-5-24-18)15-12-25-21(26-14-2-3-17(23)16(22)11-14)27-19(15)28-6-8-31-9-7-28/h2-5,10-12H,6-9H2,1H3,(H,25,26,27)
InChIKeyZNMGEZJHNVZFEL-UHFFFAOYSA-N
MW443.87 g/mol
LogP3.70
Rot. Bonds5

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

methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate (PubChem CID 59354454) has the molecular formula C21H19ClFN5O3 and a molecular weight of 443.87 g/mol. Its IUPAC name is methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
PubChem CID59354454
Molecular FormulaC21H19ClFN5O3
Molecular Weight443.87 g/mol
Exact Mass443.12
IUPAC Namemethyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1
InChIInChI=1S/C21H19ClFN5O3/c1-30-20(29)18-10-13(4-5-24-18)15-12-25-21(26-14-2-3-17(23)16(22)11-14)27-19(15)28-6-8-31-9-7-28/h2-5,10-12H,6-9H2,1H3,(H,25,26,27)
InChIKeyZNMGEZJHNVZFEL-UHFFFAOYSA-N
XLogP3.70
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate (CID 59354454) is methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1.
What is the InChIKey of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
The InChIKey is ZNMGEZJHNVZFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3/c1-30-20(29)18-10-13(4-5-24-18)15-12-25-21(26-14-2-3-17(23)16(22)11-14)27-19(15)28-6-8-31-9-7-28/h2-5,10-12H,6-9H2,1H3,(H,25,26,27).
What are the key properties of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate has a molecular weight of 443.87 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 59354454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).