1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea

C28H31N5O4 — CID 70816615

IUPAC1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3ccc(OCCOCCO)cc3)nc2n1
InChIInChI=1S/C28H31N5O4/c34-16-17-36-18-19-37-23-11-9-22(10-12-23)25-20-30-24-13-14-26(32-27(24)31-25)33-28(35)29-15-5-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-14,20,34H,4-5,8,15-19H2,(H2,29,31,32,33,35)
InChIKeyKXPAFONJDDXHFV-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.22
Rot. Bonds13

About 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea

1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (PubChem CID 70816615) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
PubChem CID70816615
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3ccc(OCCOCCO)cc3)nc2n1
InChIInChI=1S/C28H31N5O4/c34-16-17-36-18-19-37-23-11-9-22(10-12-23)25-20-30-24-13-14-26(32-27(24)31-25)33-28(35)29-15-5-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-14,20,34H,4-5,8,15-19H2,(H2,29,31,32,33,35)
InChIKeyKXPAFONJDDXHFV-UHFFFAOYSA-N
XLogP4.22
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (CID 70816615) is 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3ccc(OCCOCCO)cc3)nc2n1.
What is the InChIKey of 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The InChIKey is KXPAFONJDDXHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c34-16-17-36-18-19-37-23-11-9-22(10-12-23)25-20-30-24-13-14-26(32-27(24)31-25)33-28(35)29-15-5-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-14,20,34H,4-5,8,15-19H2,(H2,29,31,32,33,35).
What are the key properties of 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea has a molecular weight of 501.59 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 70816615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).