2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine

C22H19N5O — CID 66769396

IUPAC2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESNc1cccc(-c2nc(N)cc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C22H19N5O/c23-16-6-4-5-15(13-16)22-26-20(24)14-21(27-22)25-17-9-11-19(12-10-17)28-18-7-2-1-3-8-18/h1-14H,23H2,(H3,24,25,26,27)
InChIKeyAJDQAHOSKHYAIY-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.84
Rot. Bonds5

About 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine

2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 66769396) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
PubChem CID66769396
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESNc1cccc(-c2nc(N)cc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C22H19N5O/c23-16-6-4-5-15(13-16)22-26-20(24)14-21(27-22)25-17-9-11-19(12-10-17)28-18-7-2-1-3-8-18/h1-14H,23H2,(H3,24,25,26,27)
InChIKeyAJDQAHOSKHYAIY-UHFFFAOYSA-N
XLogP4.84
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine (CID 66769396) is 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine is Nc1cccc(-c2nc(N)cc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.
What is the InChIKey of 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is AJDQAHOSKHYAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c23-16-6-4-5-15(13-16)22-26-20(24)14-21(27-22)25-17-9-11-19(12-10-17)28-18-7-2-1-3-8-18/h1-14H,23H2,(H3,24,25,26,27).
What are the key properties of 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 369.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 66769396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).