ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate

C25H26ClN5O5 — CID 164619517

IUPACethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C25H26ClN5O5/c1-2-35-24(33)19-5-3-4-6-21(19)29-23-20(26)15-27-25(30-23)28-17-7-9-18(10-8-17)36-16-22(32)31-11-13-34-14-12-31/h3-10,15H,2,11-14,16H2,1H3,(H2,27,28,29,30)
InChIKeyXMVXGVTWJVDQPK-UHFFFAOYSA-N
MW511.97 g/mol
LogP4.03
Rot. Bonds9

About ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate

ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 164619517) has the molecular formula C25H26ClN5O5 and a molecular weight of 511.97 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID164619517
Molecular FormulaC25H26ClN5O5
Molecular Weight511.97 g/mol
Exact Mass511.16
IUPAC Nameethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C25H26ClN5O5/c1-2-35-24(33)19-5-3-4-6-21(19)29-23-20(26)15-27-25(30-23)28-17-7-9-18(10-8-17)36-16-22(32)31-11-13-34-14-12-31/h3-10,15H,2,11-14,16H2,1H3,(H2,27,28,29,30)
InChIKeyXMVXGVTWJVDQPK-UHFFFAOYSA-N
XLogP4.03
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate (CID 164619517) is ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl.
What is the InChIKey of ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is XMVXGVTWJVDQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O5/c1-2-35-24(33)19-5-3-4-6-21(19)29-23-20(26)15-27-25(30-23)28-17-7-9-18(10-8-17)36-16-22(32)31-11-13-34-14-12-31/h3-10,15H,2,11-14,16H2,1H3,(H2,27,28,29,30).
What are the key properties of ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 511.97 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 164619517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).