ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate

C25H26F2N6O5 — CID 67295389

IUPACethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3)nc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C25H26F2N6O5/c1-3-37-21-20(24(34)38-4-2)31-22(32-23(21)33-9-11-36-12-10-33)15-5-8-19(28-14-15)30-25(35)29-16-6-7-17(26)18(27)13-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,28,29,30,35)
InChIKeyOSIWXKHRJFLMPZ-UHFFFAOYSA-N
MW528.52 g/mol
LogP3.87
Rot. Bonds8

About ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate

ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate (PubChem CID 67295389) has the molecular formula C25H26F2N6O5 and a molecular weight of 528.52 g/mol. Its IUPAC name is ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate
PubChem CID67295389
Molecular FormulaC25H26F2N6O5
Molecular Weight528.52 g/mol
Exact Mass528.19
IUPAC Nameethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3)nc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C25H26F2N6O5/c1-3-37-21-20(24(34)38-4-2)31-22(32-23(21)33-9-11-36-12-10-33)15-5-8-19(28-14-15)30-25(35)29-16-6-7-17(26)18(27)13-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,28,29,30,35)
InChIKeyOSIWXKHRJFLMPZ-UHFFFAOYSA-N
XLogP3.87
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate (CID 67295389) is ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3)nc2)nc(N2CCOCC2)c1OCC.
What is the InChIKey of ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate?
The InChIKey is OSIWXKHRJFLMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O5/c1-3-37-21-20(24(34)38-4-2)31-22(32-23(21)33-9-11-36-12-10-33)15-5-8-19(28-14-15)30-25(35)29-16-6-7-17(26)18(27)13-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,28,29,30,35).
What are the key properties of ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate?
ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate has a molecular weight of 528.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(3,4-difluorophenyl)carbamoylamino]-3-pyridinyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 67295389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).