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

C26H27N5O3 — CID 66558366

IUPAC1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESCOc1ccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)cc1OC
InChIInChI=1S/C26H27N5O3/c1-33-22-13-11-19(16-23(22)34-2)21-17-28-20-12-14-24(30-25(20)29-21)31-26(32)27-15-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17H,6-7,10,15H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyVLTWGPTYUIJLBH-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.85
Rot. Bonds9

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

1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (PubChem CID 66558366) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
PubChem CID66558366
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESCOc1ccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)cc1OC
InChIInChI=1S/C26H27N5O3/c1-33-22-13-11-19(16-23(22)34-2)21-17-28-20-12-14-24(30-25(20)29-21)31-26(32)27-15-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17H,6-7,10,15H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyVLTWGPTYUIJLBH-UHFFFAOYSA-N
XLogP4.85
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (CID 66558366) is 1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is COc1ccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The InChIKey is VLTWGPTYUIJLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-33-22-13-11-19(16-23(22)34-2)21-17-28-20-12-14-24(30-25(20)29-21)31-26(32)27-15-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17H,6-7,10,15H2,1-2H3,(H2,27,29,30,31,32).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea has a molecular weight of 457.53 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 66558366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).