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

C20H17N3O3 — CID 58522694

IUPAC7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1ccc(Nc2nccc(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C20H17N3O3/c1-25-15-8-6-14(7-9-15)22-20-21-12-11-18(23-20)26-17-4-2-3-13-5-10-16(24)19(13)17/h2-4,6-9,11-12H,5,10H2,1H3,(H,21,22,23)
InChIKeyQRLJIUOVDFJMQE-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.15
Rot. Bonds5

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

7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 58522694) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
PubChem CID58522694
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1ccc(Nc2nccc(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C20H17N3O3/c1-25-15-8-6-14(7-9-15)22-20-21-12-11-18(23-20)26-17-4-2-3-13-5-10-16(24)19(13)17/h2-4,6-9,11-12H,5,10H2,1H3,(H,21,22,23)
InChIKeyQRLJIUOVDFJMQE-UHFFFAOYSA-N
XLogP4.15
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (CID 58522694) is 7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is COc1ccc(Nc2nccc(Oc3cccc4c3C(=O)CC4)n2)cc1.
What is the InChIKey of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is QRLJIUOVDFJMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-25-15-8-6-14(7-9-15)22-20-21-12-11-18(23-20)26-17-4-2-3-13-5-10-16(24)19(13)17/h2-4,6-9,11-12H,5,10H2,1H3,(H,21,22,23).
What are the key properties of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 347.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 58522694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).