4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine

C20H22N4O2 — CID 19143062

IUPAC4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
SMILESCCCCOc1ccc(Nc2ncnc(Oc3ccccc3)c2N)cc1
InChIInChI=1S/C20H22N4O2/c1-2-3-13-25-16-11-9-15(10-12-16)24-19-18(21)20(23-14-22-19)26-17-7-5-4-6-8-17/h4-12,14H,2-3,13,21H2,1H3,(H,22,23,24)
InChIKeyJQFOLRFJBIPLHE-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.77
Rot. Bonds8

About 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine

4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine (PubChem CID 19143062) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
PubChem CID19143062
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
SMILESCCCCOc1ccc(Nc2ncnc(Oc3ccccc3)c2N)cc1
InChIInChI=1S/C20H22N4O2/c1-2-3-13-25-16-11-9-15(10-12-16)24-19-18(21)20(23-14-22-19)26-17-7-5-4-6-8-17/h4-12,14H,2-3,13,21H2,1H3,(H,22,23,24)
InChIKeyJQFOLRFJBIPLHE-UHFFFAOYSA-N
XLogP4.77
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-ethoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19149235
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 19143073
6-(4-methylphenoxy)-4-N-phenylpyrimidine-4,5-diamine
CID 19147718
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid
CID 19152597
4-N-(4-ethoxyphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147676
6-ethoxy-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149233
4-N,4-N-diethyl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19136861
4-N-butan-2-yl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19154145
6-(4-bromophenoxy)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19149185

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine (CID 19143062) is 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine is CCCCOc1ccc(Nc2ncnc(Oc3ccccc3)c2N)cc1.
What is the InChIKey of 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine?
The InChIKey is JQFOLRFJBIPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-3-13-25-16-11-9-15(10-12-16)24-19-18(21)20(23-14-22-19)26-17-7-5-4-6-8-17/h4-12,14H,2-3,13,21H2,1H3,(H,22,23,24).
What are the key properties of 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine?
4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine has a molecular weight of 350.42 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine is sourced from PubChem (CID 19143062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).