2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine

C20H18N4O — CID 117090697

IUPAC2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine
SMILESc1ccc(OCCNc2ccnc(-c3ccc4[nH]ccc4c3)n2)cc1
InChIInChI=1S/C20H18N4O/c1-2-4-17(5-3-1)25-13-12-22-19-9-11-23-20(24-19)16-6-7-18-15(14-16)8-10-21-18/h1-11,14,21H,12-13H2,(H,22,23,24)
InChIKeyOAOIQCSOZQHPQF-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.12
Rot. Bonds6

About 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine

2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine (PubChem CID 117090697) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine
PubChem CID117090697
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine
SMILESc1ccc(OCCNc2ccnc(-c3ccc4[nH]ccc4c3)n2)cc1
InChIInChI=1S/C20H18N4O/c1-2-4-17(5-3-1)25-13-12-22-19-9-11-23-20(24-19)16-6-7-18-15(14-16)8-10-21-18/h1-11,14,21H,12-13H2,(H,22,23,24)
InChIKeyOAOIQCSOZQHPQF-UHFFFAOYSA-N
XLogP4.12
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine?
The IUPAC name of 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine (CID 117090697) is 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine is c1ccc(OCCNc2ccnc(-c3ccc4[nH]ccc4c3)n2)cc1.
What is the InChIKey of 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine?
The InChIKey is OAOIQCSOZQHPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-2-4-17(5-3-1)25-13-12-22-19-9-11-23-20(24-19)16-6-7-18-15(14-16)8-10-21-18/h1-11,14,21H,12-13H2,(H,22,23,24).
What are the key properties of 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine?
2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine has a molecular weight of 330.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yl)-N-(2-phenoxyethyl)pyrimidin-4-amine is sourced from PubChem (CID 117090697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).