2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine

C24H21N5O — CID 118010835

IUPAC2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4ccncc4)cc3)n1)C2
InChIInChI=1S/C24H21N5O/c1-30-22-7-4-19-15-29(16-20(19)14-22)24-26-13-10-23(28-24)27-21-5-2-17(3-6-21)18-8-11-25-12-9-18/h2-14H,15-16H2,1H3,(H,26,27,28)
InChIKeyIWWPOKDCCFPYFJ-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.81
Rot. Bonds5

About 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine

2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine (PubChem CID 118010835) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine
PubChem CID118010835
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4ccncc4)cc3)n1)C2
InChIInChI=1S/C24H21N5O/c1-30-22-7-4-19-15-29(16-20(19)14-22)24-26-13-10-23(28-24)27-21-5-2-17(3-6-21)18-8-11-25-12-9-18/h2-14H,15-16H2,1H3,(H,26,27,28)
InChIKeyIWWPOKDCCFPYFJ-UHFFFAOYSA-N
XLogP4.81
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine (CID 118010835) is 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine is COc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4ccncc4)cc3)n1)C2.
What is the InChIKey of 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine?
The InChIKey is IWWPOKDCCFPYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c1-30-22-7-4-19-15-29(16-20(19)14-22)24-26-13-10-23(28-24)27-21-5-2-17(3-6-21)18-8-11-25-12-9-18/h2-14H,15-16H2,1H3,(H,26,27,28).
What are the key properties of 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine?
2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine has a molecular weight of 395.47 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 118010835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).