7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

C22H19N3O4 — CID 58522656

IUPAC7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1ccc(Nc2ncc(C(C)=O)c(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C22H19N3O4/c1-13(26)17-12-23-22(24-15-7-9-16(28-2)10-8-15)25-21(17)29-19-5-3-4-14-6-11-18(27)20(14)19/h3-5,7-10,12H,6,11H2,1-2H3,(H,23,24,25)
InChIKeyPOSYCNUBVHQTPM-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.35
Rot. Bonds6

About 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 58522656) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
PubChem CID58522656
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1ccc(Nc2ncc(C(C)=O)c(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C22H19N3O4/c1-13(26)17-12-23-22(24-15-7-9-16(28-2)10-8-15)25-21(17)29-19-5-3-4-14-6-11-18(27)20(14)19/h3-5,7-10,12H,6,11H2,1-2H3,(H,23,24,25)
InChIKeyPOSYCNUBVHQTPM-UHFFFAOYSA-N
XLogP4.35
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (CID 58522656) is 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is COc1ccc(Nc2ncc(C(C)=O)c(Oc3cccc4c3C(=O)CC4)n2)cc1.
What is the InChIKey of 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is POSYCNUBVHQTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-13(26)17-12-23-22(24-15-7-9-16(28-2)10-8-15)25-21(17)29-19-5-3-4-14-6-11-18(27)20(14)19/h3-5,7-10,12H,6,11H2,1-2H3,(H,23,24,25).
What are the key properties of 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 389.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-acetyl-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 58522656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).