4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine

C18H23N3O2 — CID 118723349

IUPAC4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine
SMILESCOc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H23N3O2/c1-22-16-14-17(23-13-7-12-21-10-5-6-11-21)20-18(19-16)15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3
InChIKeyKMYGXGYMKWVZOR-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.02
Rot. Bonds7

About 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine

4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine (PubChem CID 118723349) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine.

Molecular Properties

Compound Name4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine
PubChem CID118723349
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine
SMILESCOc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H23N3O2/c1-22-16-14-17(23-13-7-12-21-10-5-6-11-21)20-18(19-16)15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3
InChIKeyKMYGXGYMKWVZOR-UHFFFAOYSA-N
XLogP3.02
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine?
The IUPAC name of 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine (CID 118723349) is 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine.
What is the SMILES notation for 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine?
The canonical SMILES for 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine is COc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine?
The InChIKey is KMYGXGYMKWVZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-22-16-14-17(23-13-7-12-21-10-5-6-11-21)20-18(19-16)15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3.
What are the key properties of 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine?
4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine has a molecular weight of 313.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine is sourced from PubChem (CID 118723349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).