4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine

C22H21N5O2 — CID 112938237

IUPAC4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2cc(-c3ccccc3)nc(Nc3cc(C)on3)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-3-28-18-11-9-17(10-12-18)23-20-14-19(16-7-5-4-6-8-16)24-22(25-20)26-21-13-15(2)29-27-21/h4-14H,3H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyJCGDABMFBUVLTM-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.33
Rot. Bonds7

About 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine

4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112938237) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112938237
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2cc(-c3ccccc3)nc(Nc3cc(C)on3)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-3-28-18-11-9-17(10-12-18)23-20-14-19(16-7-5-4-6-8-16)24-22(25-20)26-21-13-15(2)29-27-21/h4-14H,3H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyJCGDABMFBUVLTM-UHFFFAOYSA-N
XLogP5.33
TPSA85.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(4-ethylphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112938166
2-N-(4-chlorophenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112938199
2-N-[(2R)-butan-2-yl]-4-N-(4-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 124750208
2-N-(3,5-dimethylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112938159
2-N-(4-ethoxyphenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934938
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935216
4-N-(4-ethoxyphenyl)-2-N,2-N-diethyl-6-phenylpyrimidine-2,4-diamine
CID 112937737
4-N-cyclopentyl-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934408
4-N-(2,4-dimethylphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112938152
4-N-(5-methyl-1,2-oxazol-3-yl)-2-N-(2-methylpropyl)-6-phenylpyrimidine-2,4-diamine
CID 112933893
4-N-(5-methyl-1,2-oxazol-3-yl)-2-N-[(2-methylphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112936923
6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112931859

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine (CID 112938237) is 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine is CCOc1ccc(Nc2cc(-c3ccccc3)nc(Nc3cc(C)on3)n2)cc1.
What is the InChIKey of 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is JCGDABMFBUVLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-3-28-18-11-9-17(10-12-18)23-20-14-19(16-7-5-4-6-8-16)24-22(25-20)26-21-13-15(2)29-27-21/h4-14H,3H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine?
4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 387.44 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-ethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112938237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).