N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine

C25H27N3O2 — CID 10408758

IUPACN,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C#Cc2ncc(-c3ccc(OC)cc3)cn2)cc1
InChIInChI=1S/C25H27N3O2/c1-4-28(5-2)16-17-30-24-11-6-20(7-12-24)8-15-25-26-18-22(19-27-25)21-9-13-23(29-3)14-10-21/h6-7,9-14,18-19H,4-5,16-17H2,1-3H3
InChIKeyUETFWSFMGNTLIP-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.27
Rot. Bonds8

About N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine

N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine (PubChem CID 10408758) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine
PubChem CID10408758
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C#Cc2ncc(-c3ccc(OC)cc3)cn2)cc1
InChIInChI=1S/C25H27N3O2/c1-4-28(5-2)16-17-30-24-11-6-20(7-12-24)8-15-25-26-18-22(19-27-25)21-9-13-23(29-3)14-10-21/h6-7,9-14,18-19H,4-5,16-17H2,1-3H3
InChIKeyUETFWSFMGNTLIP-UHFFFAOYSA-N
XLogP4.27
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine (CID 10408758) is N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine is CCN(CC)CCOc1ccc(C#Cc2ncc(-c3ccc(OC)cc3)cn2)cc1.
What is the InChIKey of N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine?
The InChIKey is UETFWSFMGNTLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-4-28(5-2)16-17-30-24-11-6-20(7-12-24)8-15-25-26-18-22(19-27-25)21-9-13-23(29-3)14-10-21/h6-7,9-14,18-19H,4-5,16-17H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine?
N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine has a molecular weight of 401.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine is sourced from PubChem (CID 10408758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).