6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine

C16H16N6O4 — CID 126722711

IUPAC6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1OCc1cc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C16H16N6O4/c1-2-12-14(15(17)20-16(18)19-12)25-8-11-7-13(21-26-11)9-3-5-10(6-4-9)22(23)24/h3-7H,2,8H2,1H3,(H4,17,18,19,20)
InChIKeyWAVSYFXCLNEPSX-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.35
Rot. Bonds6

About 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine

6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine (PubChem CID 126722711) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine
PubChem CID126722711
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1OCc1cc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C16H16N6O4/c1-2-12-14(15(17)20-16(18)19-12)25-8-11-7-13(21-26-11)9-3-5-10(6-4-9)22(23)24/h3-7H,2,8H2,1H3,(H4,17,18,19,20)
InChIKeyWAVSYFXCLNEPSX-UHFFFAOYSA-N
XLogP2.35
TPSA156.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 141299121
[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate
CID 130348083
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 56530016
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol
CID 68757332
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 16961243
3-(4-nitrophenyl)oxazin-6-one
CID 759154
3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
CID 1295817
3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine
CID 177417276

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine (CID 126722711) is 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1OCc1cc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine?
The InChIKey is WAVSYFXCLNEPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c1-2-12-14(15(17)20-16(18)19-12)25-8-11-7-13(21-26-11)9-3-5-10(6-4-9)22(23)24/h3-7H,2,8H2,1H3,(H4,17,18,19,20).
What are the key properties of 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine?
6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine has a molecular weight of 356.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 126722711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).