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

C25H25N5O2 — CID 66558014

IUPAC1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cccc(CO)c3)nc2n1
InChIInChI=1S/C25H25N5O2/c31-17-19-10-6-11-20(15-19)22-16-27-21-12-13-23(29-24(21)28-22)30-25(32)26-14-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-13,15-16,31H,4-5,9,14,17H2,(H2,26,28,29,30,32)
InChIKeyFNRZJZHDLZAOOT-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.33
Rot. Bonds8

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

1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (PubChem CID 66558014) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
PubChem CID66558014
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cccc(CO)c3)nc2n1
InChIInChI=1S/C25H25N5O2/c31-17-19-10-6-11-20(15-19)22-16-27-21-12-13-23(29-24(21)28-22)30-25(32)26-14-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-13,15-16,31H,4-5,9,14,17H2,(H2,26,28,29,30,32)
InChIKeyFNRZJZHDLZAOOT-UHFFFAOYSA-N
XLogP4.33
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.33
H-Bond Donors ≤ 53
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 1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (CID 66558014) is 1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cccc(CO)c3)nc2n1.
What is the InChIKey of 1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The InChIKey is FNRZJZHDLZAOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-17-19-10-6-11-20(15-19)22-16-27-21-12-13-23(29-24(21)28-22)30-25(32)26-14-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-13,15-16,31H,4-5,9,14,17H2,(H2,26,28,29,30,32).
What are the key properties of 1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea has a molecular weight of 427.51 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(hydroxymethyl)phenyl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 66558014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).