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

C27H31N7O6 — CID 67295371

IUPACethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(NC(C)=O)nc3)cc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C27H31N7O6/c1-4-39-23-22(26(36)40-5-2)32-24(33-25(23)34-12-14-38-15-13-34)18-6-8-19(9-7-18)30-27(37)31-20-10-11-21(28-16-20)29-17(3)35/h6-11,16H,4-5,12-15H2,1-3H3,(H,28,29,35)(H2,30,31,37)
InChIKeyNGRDQJCPRFZOCP-UHFFFAOYSA-N
MW549.59 g/mol
LogP3.55
Rot. Bonds9

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

ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate (PubChem CID 67295371) has the molecular formula C27H31N7O6 and a molecular weight of 549.59 g/mol. Its IUPAC name is ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate
PubChem CID67295371
Molecular FormulaC27H31N7O6
Molecular Weight549.59 g/mol
Exact Mass549.23
IUPAC Nameethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(NC(C)=O)nc3)cc2)nc(N2CCOCC2)c1OCC
InChIInChI=1S/C27H31N7O6/c1-4-39-23-22(26(36)40-5-2)32-24(33-25(23)34-12-14-38-15-13-34)18-6-8-19(9-7-18)30-27(37)31-20-10-11-21(28-16-20)29-17(3)35/h6-11,16H,4-5,12-15H2,1-3H3,(H,28,29,35)(H2,30,31,37)
InChIKeyNGRDQJCPRFZOCP-UHFFFAOYSA-N
XLogP3.55
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate (CID 67295371) is ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(NC(C)=O)nc3)cc2)nc(N2CCOCC2)c1OCC.
What is the InChIKey of ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate?
The InChIKey is NGRDQJCPRFZOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O6/c1-4-39-23-22(26(36)40-5-2)32-24(33-25(23)34-12-14-38-15-13-34)18-6-8-19(9-7-18)30-27(37)31-20-10-11-21(28-16-20)29-17(3)35/h6-11,16H,4-5,12-15H2,1-3H3,(H,28,29,35)(H2,30,31,37).
What are the key properties of ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate?
ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate has a molecular weight of 549.59 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-acetamido-3-pyridinyl)carbamoylamino]phenyl]-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 67295371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).