4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C18H14F3N5O2 — CID 22531903

IUPAC4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N5O2/c1-11-5-2-3-8-14(11)25-17-15(26(27)28)16(22-10-23-17)24-13-7-4-6-12(9-13)18(19,20)21/h2-10H,1H3,(H2,22,23,24,25)
InChIKeyMYBFHVLQFPTRQR-UHFFFAOYSA-N
MW389.34 g/mol
LogP5.20
Rot. Bonds5

About 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 22531903) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID22531903
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N5O2/c1-11-5-2-3-8-14(11)25-17-15(26(27)28)16(22-10-23-17)24-13-7-4-6-12(9-13)18(19,20)21/h2-10H,1H3,(H2,22,23,24,25)
InChIKeyMYBFHVLQFPTRQR-UHFFFAOYSA-N
XLogP5.20
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.34
LogP ≤ 55.20
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-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274
6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22526508
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532638
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 22531903) is 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1ccccc1Nc1ncnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is MYBFHVLQFPTRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-11-5-2-3-8-14(11)25-17-15(26(27)28)16(22-10-23-17)24-13-7-4-6-12(9-13)18(19,20)21/h2-10H,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 389.34 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 22531903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).