1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone

C34H28N12O2 — CID 165087164

IUPAC1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone
SMILESNc1nc(N)nc(-c2cccc(C(=O)Cc3ccc(/N=N/c4ccc(CC(=O)c5cccc(-c6nc(N)nc(N)n6)c5)cc4)cc3)c2)n1
InChIInChI=1S/C34H28N12O2/c35-31-39-29(40-32(36)43-31)23-5-1-3-21(17-23)27(47)15-19-7-11-25(12-8-19)45-46-26-13-9-20(10-14-26)16-28(48)22-4-2-6-24(18-22)30-41-33(37)44-34(38)42-30/h1-14,17-18H,15-16H2,(H4,35,36,39,40,43)(H4,37,38,41,42,44)/b46-45+
InChIKeyMQORPDYJNYAWDL-XVIFHXHVSA-N
MW636.68 g/mol
LogP4.99
Rot. Bonds10

About 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone

1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone (PubChem CID 165087164) has the molecular formula C34H28N12O2 and a molecular weight of 636.68 g/mol. Its IUPAC name is 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone
PubChem CID165087164
Molecular FormulaC34H28N12O2
Molecular Weight636.68 g/mol
Exact Mass636.25
IUPAC Name1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone
SMILESNc1nc(N)nc(-c2cccc(C(=O)Cc3ccc(/N=N/c4ccc(CC(=O)c5cccc(-c6nc(N)nc(N)n6)c5)cc4)cc3)c2)n1
InChIInChI=1S/C34H28N12O2/c35-31-39-29(40-32(36)43-31)23-5-1-3-21(17-23)27(47)15-19-7-11-25(12-8-19)45-46-26-13-9-20(10-14-26)16-28(48)22-4-2-6-24(18-22)30-41-33(37)44-34(38)42-30/h1-14,17-18H,15-16H2,(H4,35,36,39,40,43)(H4,37,38,41,42,44)/b46-45+
InChIKeyMQORPDYJNYAWDL-XVIFHXHVSA-N
XLogP4.99
TPSA240.28 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone?
The IUPAC name of 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone (CID 165087164) is 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone?
The canonical SMILES for 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone is Nc1nc(N)nc(-c2cccc(C(=O)Cc3ccc(/N=N/c4ccc(CC(=O)c5cccc(-c6nc(N)nc(N)n6)c5)cc4)cc3)c2)n1.
What is the InChIKey of 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone?
The InChIKey is MQORPDYJNYAWDL-XVIFHXHVSA-N. The full InChI is InChI=1S/C34H28N12O2/c35-31-39-29(40-32(36)43-31)23-5-1-3-21(17-23)27(47)15-19-7-11-25(12-8-19)45-46-26-13-9-20(10-14-26)16-28(48)22-4-2-6-24(18-22)30-41-33(37)44-34(38)42-30/h1-14,17-18H,15-16H2,(H4,35,36,39,40,43)(H4,37,38,41,42,44)/b46-45+.
What are the key properties of 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone?
1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone has a molecular weight of 636.68 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone is sourced from PubChem (CID 165087164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).