2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol

C30H30N6O3 — CID 69480148

IUPAC2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol
SMILESCCC(c1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1)N(CCO)c1ccccc1
InChIInChI=1S/C30H30N6O3/c1-3-25(36(16-17-37)23-12-8-5-9-13-23)29-33-28(21-10-6-4-7-11-21)34-30(35-29)32-22-14-15-24(26(18-22)38-2)27-19-31-20-39-27/h4-15,18-20,25,37H,3,16-17H2,1-2H3,(H,32,33,34,35)
InChIKeyMQSDLWGTNCZDLP-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.90
Rot. Bonds11

About 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol

2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol (PubChem CID 69480148) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol
PubChem CID69480148
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol
SMILESCCC(c1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1)N(CCO)c1ccccc1
InChIInChI=1S/C30H30N6O3/c1-3-25(36(16-17-37)23-12-8-5-9-13-23)29-33-28(21-10-6-4-7-11-21)34-30(35-29)32-22-14-15-24(26(18-22)38-2)27-19-31-20-39-27/h4-15,18-20,25,37H,3,16-17H2,1-2H3,(H,32,33,34,35)
InChIKeyMQSDLWGTNCZDLP-UHFFFAOYSA-N
XLogP5.90
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol?
The IUPAC name of 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol (CID 69480148) is 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol.
What is the SMILES notation for 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol?
The canonical SMILES for 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol is CCC(c1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1)N(CCO)c1ccccc1.
What is the InChIKey of 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol?
The InChIKey is MQSDLWGTNCZDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-3-25(36(16-17-37)23-12-8-5-9-13-23)29-33-28(21-10-6-4-7-11-21)34-30(35-29)32-22-14-15-24(26(18-22)38-2)27-19-31-20-39-27/h4-15,18-20,25,37H,3,16-17H2,1-2H3,(H,32,33,34,35).
What are the key properties of 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol?
2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol has a molecular weight of 522.61 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]propyl]anilino]ethanol is sourced from PubChem (CID 69480148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).