4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C19H16F3N5O2 — CID 23484181

IUPAC4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3ccccc3C(F)(F)F)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H16F3N5O2/c1-11-7-8-14(12(2)9-11)25-17-16(27(28)29)18(24-10-23-17)26-15-6-4-3-5-13(15)19(20,21)22/h3-10H,1-2H3,(H2,23,24,25,26)
InChIKeyDJMXMJRKULMYJR-UHFFFAOYSA-N
MW403.36 g/mol
LogP5.51
Rot. Bonds5

About 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 23484181) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID23484181
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3ccccc3C(F)(F)F)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H16F3N5O2/c1-11-7-8-14(12(2)9-11)25-17-16(27(28)29)18(24-10-23-17)26-15-6-4-3-5-13(15)19(20,21)22/h3-10H,1-2H3,(H2,23,24,25,26)
InChIKeyDJMXMJRKULMYJR-UHFFFAOYSA-N
XLogP5.51
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23478879
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484283
6-(2,2-diphenylhydrazinyl)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484207
6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484289
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23483745
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484186
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495404
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 23484181) is 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3ccccc3C(F)(F)F)c2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is DJMXMJRKULMYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-11-7-8-14(12(2)9-11)25-17-16(27(28)29)18(24-10-23-17)26-15-6-4-3-5-13(15)19(20,21)22/h3-10H,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 403.36 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 23484181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).