7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

C20H17N3O4 — CID 70886760

IUPAC7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1cc(O)ccc1Nc1nccc(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C20H17N3O4/c1-26-17-11-13(24)6-7-14(17)22-20-21-10-9-18(23-20)27-16-4-2-3-12-5-8-15(25)19(12)16/h2-4,6-7,9-11,24H,5,8H2,1H3,(H,21,22,23)
InChIKeyRFVTUJAMFFZIOF-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.86
Rot. Bonds5

About 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 70886760) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
PubChem CID70886760
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1cc(O)ccc1Nc1nccc(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C20H17N3O4/c1-26-17-11-13(24)6-7-14(17)22-20-21-10-9-18(23-20)27-16-4-2-3-12-5-8-15(25)19(12)16/h2-4,6-7,9-11,24H,5,8H2,1H3,(H,21,22,23)
InChIKeyRFVTUJAMFFZIOF-UHFFFAOYSA-N
XLogP3.86
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (CID 70886760) is 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is COc1cc(O)ccc1Nc1nccc(Oc2cccc3c2C(=O)CC3)n1.
What is the InChIKey of 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is RFVTUJAMFFZIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-26-17-11-13(24)6-7-14(17)22-20-21-10-9-18(23-20)27-16-4-2-3-12-5-8-15(25)19(12)16/h2-4,6-7,9-11,24H,5,8H2,1H3,(H,21,22,23).
What are the key properties of 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 363.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-hydroxy-2-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 70886760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).