4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C15H11F3N6O3 — CID 23478879

IUPAC4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc(Nc3ccccc3C(F)(F)F)c2[N+](=O)[O-])no1
InChIInChI=1S/C15H11F3N6O3/c1-8-6-11(23-27-8)22-14-12(24(25)26)13(19-7-20-14)21-10-5-3-2-4-9(10)15(16,17)18/h2-7H,1H3,(H2,19,20,21,22,23)
InChIKeyOSURVIKTGQTBRW-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.19
Rot. Bonds5

About 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 23478879) has the molecular formula C15H11F3N6O3 and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID23478879
Molecular FormulaC15H11F3N6O3
Molecular Weight380.29 g/mol
Exact Mass380.08
IUPAC Name4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc(Nc3ccccc3C(F)(F)F)c2[N+](=O)[O-])no1
InChIInChI=1S/C15H11F3N6O3/c1-8-6-11(23-27-8)22-14-12(24(25)26)13(19-7-20-14)21-10-5-3-2-4-9(10)15(16,17)18/h2-7H,1H3,(H2,19,20,21,22,23)
InChIKeyOSURVIKTGQTBRW-UHFFFAOYSA-N
XLogP4.19
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181
6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484289
6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478898
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484186
6-(2,2-diphenylhydrazinyl)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484207
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484283
4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23478869
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478881
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 23478879) is 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1cc(Nc2ncnc(Nc3ccccc3C(F)(F)F)c2[N+](=O)[O-])no1.
What is the InChIKey of 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is OSURVIKTGQTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O3/c1-8-6-11(23-27-8)22-14-12(24(25)26)13(19-7-20-14)21-10-5-3-2-4-9(10)15(16,17)18/h2-7H,1H3,(H2,19,20,21,22,23).
What are the key properties of 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 380.29 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 23478879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).