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

C18H23N3O — CID 118723001

IUPAC4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine
SMILESCc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H23N3O/c1-15-14-17(22-13-7-12-21-10-5-6-11-21)20-18(19-15)16-8-3-2-4-9-16/h2-4,8-9,14H,5-7,10-13H2,1H3
InChIKeyIIRXGWFDMCPRBY-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.32
Rot. Bonds6

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

4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine (PubChem CID 118723001) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine.

Molecular Properties

Compound Name4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine
PubChem CID118723001
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine
SMILESCc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H23N3O/c1-15-14-17(22-13-7-12-21-10-5-6-11-21)20-18(19-15)16-8-3-2-4-9-16/h2-4,8-9,14H,5-7,10-13H2,1H3
InChIKeyIIRXGWFDMCPRBY-UHFFFAOYSA-N
XLogP3.32
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine?
The IUPAC name of 4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine (CID 118723001) is 4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine.
What is the SMILES notation for 4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine?
The canonical SMILES for 4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine is Cc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine?
The InChIKey is IIRXGWFDMCPRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-15-14-17(22-13-7-12-21-10-5-6-11-21)20-18(19-15)16-8-3-2-4-9-16/h2-4,8-9,14H,5-7,10-13H2,1H3.
What are the key properties of 4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine?
4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine has a molecular weight of 297.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine is sourced from PubChem (CID 118723001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).