methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate

C30H26N4O3 — CID 68755139

IUPACmethyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C30H26N4O3/c1-36-30(35)28-19-27(32-29(33-28)26-3-2-14-31-20-26)25-12-10-23(11-13-25)5-4-22-6-8-24(9-7-22)21-34-15-17-37-18-16-34/h2-3,6-14,19-20H,15-18,21H2,1H3
InChIKeyDWVZONOCPOSQPB-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.22
Rot. Bonds5

About methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate

methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate (PubChem CID 68755139) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate
PubChem CID68755139
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Namemethyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C30H26N4O3/c1-36-30(35)28-19-27(32-29(33-28)26-3-2-14-31-20-26)25-12-10-23(11-13-25)5-4-22-6-8-24(9-7-22)21-34-15-17-37-18-16-34/h2-3,6-14,19-20H,15-18,21H2,1H3
InChIKeyDWVZONOCPOSQPB-UHFFFAOYSA-N
XLogP4.22
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate (CID 68755139) is methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate is COC(=O)c1cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc(-c2cccnc2)n1.
What is the InChIKey of methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate?
The InChIKey is DWVZONOCPOSQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-36-30(35)28-19-27(32-29(33-28)26-3-2-14-31-20-26)25-12-10-23(11-13-25)5-4-22-6-8-24(9-7-22)21-34-15-17-37-18-16-34/h2-3,6-14,19-20H,15-18,21H2,1H3.
What are the key properties of methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate?
methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 68755139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).