ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate

C25H28N6O5 — CID 70975410

IUPACethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C25H28N6O5/c1-3-35-21-20(24(32)36-4-2)29-22(30-23(21)31-12-14-34-15-13-31)17-7-9-18(10-8-17)27-25(33)28-19-6-5-11-26-16-19/h5-11,16H,3-4,12-15H2,1-2H3,(H2,27,28,33)
InChIKeyYNMVMYAVKVHKPW-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.59
Rot. Bonds8

About ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate

ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate (PubChem CID 70975410) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate
PubChem CID70975410
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Nameethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C25H28N6O5/c1-3-35-21-20(24(32)36-4-2)29-22(30-23(21)31-12-14-34-15-13-31)17-7-9-18(10-8-17)27-25(33)28-19-6-5-11-26-16-19/h5-11,16H,3-4,12-15H2,1-2H3,(H2,27,28,33)
InChIKeyYNMVMYAVKVHKPW-UHFFFAOYSA-N
XLogP3.59
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate (CID 70975410) is ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CCOCC2)c1OCC.
What is the InChIKey of ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate?
The InChIKey is YNMVMYAVKVHKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-3-35-21-20(24(32)36-4-2)29-22(30-23(21)31-12-14-34-15-13-31)17-7-9-18(10-8-17)27-25(33)28-19-6-5-11-26-16-19/h5-11,16H,3-4,12-15H2,1-2H3,(H2,27,28,33).
What are the key properties of ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate?
ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 70975410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).