4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine

C17H14F4N6 — CID 147001268

IUPAC4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
SMILESNc1cc(Nc2cccc(F)c2N)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F4N6/c18-11-2-1-3-12(15(11)23)25-14-8-13(22)26-16(27-14)24-10-6-4-9(5-7-10)17(19,20)21/h1-8H,23H2,(H4,22,24,25,26,27)
InChIKeyASBRWAOOCJTOMD-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.29
Rot. Bonds4

About 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine

4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine (PubChem CID 147001268) has the molecular formula C17H14F4N6 and a molecular weight of 378.33 g/mol. Its IUPAC name is 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
PubChem CID147001268
Molecular FormulaC17H14F4N6
Molecular Weight378.33 g/mol
Exact Mass378.12
IUPAC Name4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
SMILESNc1cc(Nc2cccc(F)c2N)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F4N6/c18-11-2-1-3-12(15(11)23)25-14-8-13(22)26-16(27-14)24-10-6-4-9(5-7-10)17(19,20)21/h1-8H,23H2,(H4,22,24,25,26,27)
InChIKeyASBRWAOOCJTOMD-UHFFFAOYSA-N
XLogP4.29
TPSA101.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 158865557
2-N,4-N,6-N-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 154659659
6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112931359
2-cyclopropyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80956599
6-chloro-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80759434
4-N-(4-chlorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770133
2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80940771
6-fluoro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 61229555
6-N-(2-chlorophenyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717101
4-N-(2,5-difluorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106769978
4-N-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770731
6-N-(2-ethylphenyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717119

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine (CID 147001268) is 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine is Nc1cc(Nc2cccc(F)c2N)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine?
The InChIKey is ASBRWAOOCJTOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6/c18-11-2-1-3-12(15(11)23)25-14-8-13(22)26-16(27-14)24-10-6-4-9(5-7-10)17(19,20)21/h1-8H,23H2,(H4,22,24,25,26,27).
What are the key properties of 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine?
4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine has a molecular weight of 378.33 g/mol, XLogP of 4.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 147001268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).