5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol

C25H28N4O3 — CID 135858209

IUPAC5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol
SMILESCOc1ccc(-c2nc3nncn3cc2-c2cc(C(C)C)c(OC)c(C(C)C)c2)c(O)c1
InChIInChI=1S/C25H28N4O3/c1-14(2)19-9-16(10-20(15(3)4)24(19)32-6)21-12-29-13-26-28-25(29)27-23(21)18-8-7-17(31-5)11-22(18)30/h7-15,30H,1-6H3
InChIKeyZBCDSBIZIITRIN-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.43
Rot. Bonds6

About 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol

5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol (PubChem CID 135858209) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol
PubChem CID135858209
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol
SMILESCOc1ccc(-c2nc3nncn3cc2-c2cc(C(C)C)c(OC)c(C(C)C)c2)c(O)c1
InChIInChI=1S/C25H28N4O3/c1-14(2)19-9-16(10-20(15(3)4)24(19)32-6)21-12-29-13-26-28-25(29)27-23(21)18-8-7-17(31-5)11-22(18)30/h7-15,30H,1-6H3
InChIKeyZBCDSBIZIITRIN-UHFFFAOYSA-N
XLogP5.43
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol?
The IUPAC name of 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol (CID 135858209) is 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol.
What is the SMILES notation for 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol?
The canonical SMILES for 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol is COc1ccc(-c2nc3nncn3cc2-c2cc(C(C)C)c(OC)c(C(C)C)c2)c(O)c1.
What is the InChIKey of 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol?
The InChIKey is ZBCDSBIZIITRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-14(2)19-9-16(10-20(15(3)4)24(19)32-6)21-12-29-13-26-28-25(29)27-23(21)18-8-7-17(31-5)11-22(18)30/h7-15,30H,1-6H3.
What are the key properties of 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol?
5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol has a molecular weight of 432.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol is sourced from PubChem (CID 135858209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).