6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C13H12F3N5O3 — CID 23487224

IUPAC6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N5O3/c1-2-17-11-10(21(22)23)12(19-7-18-11)20-8-3-5-9(6-4-8)24-13(14,15)16/h3-7H,2H2,1H3,(H2,17,18,19,20)
InChIKeyFYAOOYYTHAMAJJ-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.46
Rot. Bonds6

About 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 23487224) has the molecular formula C13H12F3N5O3 and a molecular weight of 343.27 g/mol. Its IUPAC name is 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID23487224
Molecular FormulaC13H12F3N5O3
Molecular Weight343.27 g/mol
Exact Mass343.09
IUPAC Name6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N5O3/c1-2-17-11-10(21(22)23)12(19-7-18-11)20-8-3-5-9(6-4-8)24-13(14,15)16/h3-7H,2H2,1H3,(H2,17,18,19,20)
InChIKeyFYAOOYYTHAMAJJ-UHFFFAOYSA-N
XLogP3.46
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22527749
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22526735
4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22538256
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 23490392
4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80737935
6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22534278
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80749158
4-N-(4-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 107617798

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 23487224) is 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is CCNc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is FYAOOYYTHAMAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3/c1-2-17-11-10(21(22)23)12(19-7-18-11)20-8-3-5-9(6-4-8)24-13(14,15)16/h3-7H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 343.27 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 23487224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).