4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine

C25H25N5O — CID 19134746

IUPAC4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
SMILESCC(C)c1ccc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)cc1
InChIInChI=1S/C25H25N5O/c1-17(2)18-8-10-19(11-9-18)29-24-23(26)25(28-16-27-24)30-20-12-14-22(15-13-20)31-21-6-4-3-5-7-21/h3-17H,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyXTABRDVNJFJEMJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP6.46
Rot. Bonds7

About 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine

4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19134746) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
PubChem CID19134746
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
SMILESCC(C)c1ccc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)cc1
InChIInChI=1S/C25H25N5O/c1-17(2)18-8-10-19(11-9-18)29-24-23(26)25(28-16-27-24)30-20-12-14-22(15-13-20)31-21-6-4-3-5-7-21/h3-17H,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyXTABRDVNJFJEMJ-UHFFFAOYSA-N
XLogP6.46
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-butan-2-yl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19154145
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
4-N-(3,4-dichlorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546939
4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546325
6-(4-propan-2-ylphenoxy)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 19138835
6-N-(4-propan-2-ylphenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 22547831
4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153925
4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
CID 22540925
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153095
6-N-(2-phenylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 22547784
4-(2-phenylhydrazinyl)-6-(4-propan-2-ylphenoxy)pyrimidin-5-amine
CID 19138730
4-N,4-N-diethyl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19136861

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine (CID 19134746) is 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine is CC(C)c1ccc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)cc1.
What is the InChIKey of 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is XTABRDVNJFJEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-17(2)18-8-10-19(11-9-18)29-24-23(26)25(28-16-27-24)30-20-12-14-22(15-13-20)31-21-6-4-3-5-7-21/h3-17H,26H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine?
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 411.51 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19134746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).