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

C25H27FN6O5 — CID 67295517

IUPACethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3cccc(F)c3)nc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C25H27FN6O5/c1-3-36-21-20(24(33)37-4-2)30-22(31-23(21)32-10-12-35-13-11-32)16-8-9-19(27-15-16)29-25(34)28-18-7-5-6-17(26)14-18/h5-9,14-15H,3-4,10-13H2,1-2H3,(H2,27,28,29,34)
InChIKeyQNHFCHLOTBHMRW-UHFFFAOYSA-N
MW510.53 g/mol
LogP3.73
Rot. Bonds8

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

ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate (PubChem CID 67295517) has the molecular formula C25H27FN6O5 and a molecular weight of 510.53 g/mol. Its IUPAC name is ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
PubChem CID67295517
Molecular FormulaC25H27FN6O5
Molecular Weight510.53 g/mol
Exact Mass510.20
IUPAC Nameethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3cccc(F)c3)nc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C25H27FN6O5/c1-3-36-21-20(24(33)37-4-2)30-22(31-23(21)32-10-12-35-13-11-32)16-8-9-19(27-15-16)29-25(34)28-18-7-5-6-17(26)14-18/h5-9,14-15H,3-4,10-13H2,1-2H3,(H2,27,28,29,34)
InChIKeyQNHFCHLOTBHMRW-UHFFFAOYSA-N
XLogP3.73
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate (CID 67295517) is ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3cccc(F)c3)nc2)nc(N2CCOCC2)c1OCC.
What is the InChIKey of ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate?
The InChIKey is QNHFCHLOTBHMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O5/c1-3-36-21-20(24(33)37-4-2)30-22(31-23(21)32-10-12-35-13-11-32)16-8-9-19(27-15-16)29-25(34)28-18-7-5-6-17(26)14-18/h5-9,14-15H,3-4,10-13H2,1-2H3,(H2,27,28,29,34).
What are the key properties of ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate?
ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate has a molecular weight of 510.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-2-[6-[(3-fluorophenyl)carbamoylamino]-3-pyridinyl]-6-morpholin-4-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 67295517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).