2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine

C26H37N3O2 — CID 153259528

IUPAC2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine
SMILESCc1ccc(OCCCN2CCCC2)cc1Cc1nccc(CCC2CCOCC2)n1
InChIInChI=1S/C26H37N3O2/c1-21-5-8-25(31-16-4-15-29-13-2-3-14-29)19-23(21)20-26-27-12-9-24(28-26)7-6-22-10-17-30-18-11-22/h5,8-9,12,19,22H,2-4,6-7,10-11,13-18,20H2,1H3
InChIKeyWUYFPNZKPBJOJD-UHFFFAOYSA-N
MW423.60 g/mol
LogP4.60
Rot. Bonds10

About 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine

2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine (PubChem CID 153259528) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine.

Molecular Properties

Compound Name2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine
PubChem CID153259528
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine
SMILESCc1ccc(OCCCN2CCCC2)cc1Cc1nccc(CCC2CCOCC2)n1
InChIInChI=1S/C26H37N3O2/c1-21-5-8-25(31-16-4-15-29-13-2-3-14-29)19-23(21)20-26-27-12-9-24(28-26)7-6-22-10-17-30-18-11-22/h5,8-9,12,19,22H,2-4,6-7,10-11,13-18,20H2,1H3
InChIKeyWUYFPNZKPBJOJD-UHFFFAOYSA-N
XLogP4.60
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.60
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 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine?
The IUPAC name of 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine (CID 153259528) is 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine.
What is the SMILES notation for 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine?
The canonical SMILES for 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine is Cc1ccc(OCCCN2CCCC2)cc1Cc1nccc(CCC2CCOCC2)n1.
What is the InChIKey of 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine?
The InChIKey is WUYFPNZKPBJOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-21-5-8-25(31-16-4-15-29-13-2-3-14-29)19-23(21)20-26-27-12-9-24(28-26)7-6-22-10-17-30-18-11-22/h5,8-9,12,19,22H,2-4,6-7,10-11,13-18,20H2,1H3.
What are the key properties of 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine?
2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine has a molecular weight of 423.60 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-(oxan-4-yl)ethyl]pyrimidine is sourced from PubChem (CID 153259528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).