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

C23H23N3O3 — CID 58522608

IUPAC7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1ccc(Nc2ncc(C(C)C)c(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C23H23N3O3/c1-14(2)18-13-24-23(25-16-8-10-17(28-3)11-9-16)26-22(18)29-20-6-4-5-15-7-12-19(27)21(15)20/h4-6,8-11,13-14H,7,12H2,1-3H3,(H,24,25,26)
InChIKeyIHYQNANYOBPNHA-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.27
Rot. Bonds6

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

7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 58522608) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
PubChem CID58522608
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1ccc(Nc2ncc(C(C)C)c(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C23H23N3O3/c1-14(2)18-13-24-23(25-16-8-10-17(28-3)11-9-16)26-22(18)29-20-6-4-5-15-7-12-19(27)21(15)20/h4-6,8-11,13-14H,7,12H2,1-3H3,(H,24,25,26)
InChIKeyIHYQNANYOBPNHA-UHFFFAOYSA-N
XLogP5.27
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (CID 58522608) is 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is COc1ccc(Nc2ncc(C(C)C)c(Oc3cccc4c3C(=O)CC4)n2)cc1.
What is the InChIKey of 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is IHYQNANYOBPNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-14(2)18-13-24-23(25-16-8-10-17(28-3)11-9-16)26-22(18)29-20-6-4-5-15-7-12-19(27)21(15)20/h4-6,8-11,13-14H,7,12H2,1-3H3,(H,24,25,26).
What are the key properties of 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 389.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyanilino)-5-propan-2-ylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 58522608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).