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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Related Compounds

N-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyrimidin-4-amine
CID 3321417
4-[(6-amino-2-phenylpyrimidin-4-yl)amino]benzenesulfonamide
CID 631044
N-[4-(3-aminophenoxy)phenyl]pyridin-2-amine
CID 173139958
N-(4-phenoxyphenyl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-amine
CID 3497943
6-phenoxy-2-phenylpyrimidin-4-amine
CID 115915894
2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 22310718
N-(4-phenoxyphenyl)-2-pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3282642
N-(4-phenoxyphenyl)-2-phenylquinazolin-4-amine
CID 11567274
2-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155050379
6-bromo-N-(4-phenoxyphenyl)pyridin-2-amine
CID 63960879
2-(3-aminophenyl)-6-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 117087554
4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine
CID 89360712

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).