2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile

C21H16N4O3 — CID 58522536

IUPAC2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2ncc(C#N)c(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C21H16N4O3/c1-27-16-8-6-15(7-9-16)24-21-23-12-14(11-22)20(25-21)28-18-4-2-3-13-5-10-17(26)19(13)18/h2-4,6-9,12H,5,10H2,1H3,(H,23,24,25)
InChIKeyYVMXHRAGLZYSRN-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.02
Rot. Bonds5

About 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile

2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile (PubChem CID 58522536) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile
PubChem CID58522536
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2ncc(C#N)c(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C21H16N4O3/c1-27-16-8-6-15(7-9-16)24-21-23-12-14(11-22)20(25-21)28-18-4-2-3-13-5-10-17(26)19(13)18/h2-4,6-9,12H,5,10H2,1H3,(H,23,24,25)
InChIKeyYVMXHRAGLZYSRN-UHFFFAOYSA-N
XLogP4.02
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile (CID 58522536) is 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile is COc1ccc(Nc2ncc(C#N)c(Oc3cccc4c3C(=O)CC4)n2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile?
The InChIKey is YVMXHRAGLZYSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-27-16-8-6-15(7-9-16)24-21-23-12-14(11-22)20(25-21)28-18-4-2-3-13-5-10-17(26)19(13)18/h2-4,6-9,12H,5,10H2,1H3,(H,23,24,25).
What are the key properties of 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile?
2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile has a molecular weight of 372.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58522536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).