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

C23H23ClFN5O4 — CID 59353271

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOC(CO)C2)c1
InChIInChI=1S/C23H23ClFN5O4/c1-2-33-22(32)15-7-14(9-26-10-15)18-11-27-23(28-16-3-4-20(25)19(24)8-16)29-21(18)30-5-6-34-17(12-30)13-31/h3-4,7-11,17,31H,2,5-6,12-13H2,1H3,(H,27,28,29)
InChIKeyYCOHZYFPUMDQEY-UHFFFAOYSA-N
MW487.92 g/mol
LogP3.45
Rot. Bonds7

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

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353271) has the molecular formula C23H23ClFN5O4 and a molecular weight of 487.92 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353271
Molecular FormulaC23H23ClFN5O4
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOC(CO)C2)c1
InChIInChI=1S/C23H23ClFN5O4/c1-2-33-22(32)15-7-14(9-26-10-15)18-11-27-23(28-16-3-4-20(25)19(24)8-16)29-21(18)30-5-6-34-17(12-30)13-31/h3-4,7-11,17,31H,2,5-6,12-13H2,1H3,(H,27,28,29)
InChIKeyYCOHZYFPUMDQEY-UHFFFAOYSA-N
XLogP3.45
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Clonixeril
CID 30823
methyl 5-chloro-6-(2-morpholino-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinate
CID 52948674
Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807
Ethyl 4-[[2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11856490
Ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11562745
4-[2-(5-Chloro-2-fluoro-phenyl)-5,7-dihydro-furo[3,4-d]pyrimidin-4-ylamino]-nicotinic acid
CID 21104325
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274087
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274088
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274099
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274101
5-[4-(Azepan-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 45274112

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353271) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOC(CO)C2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is YCOHZYFPUMDQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O4/c1-2-33-22(32)15-7-14(9-26-10-15)18-11-27-23(28-16-3-4-20(25)19(24)8-16)29-21(18)30-5-6-34-17(12-30)13-31/h3-4,7-11,17,31H,2,5-6,12-13H2,1H3,(H,27,28,29).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 487.92 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).