6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C17H13F3N4O — CID 11336923

IUPAC6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESNc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)25-14-6-4-13(5-7-14)24-16-9-15(22-10-23-16)11-2-1-3-12(21)8-11/h1-10H,21H2,(H,22,23,24)
InChIKeyKDEGUYUJEUYQJV-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.37
Rot. Bonds4

About 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 11336923) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID11336923
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESNc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)25-14-6-4-13(5-7-14)24-16-9-15(22-10-23-16)11-2-1-3-12(21)8-11/h1-10H,21H2,(H,22,23,24)
InChIKeyKDEGUYUJEUYQJV-UHFFFAOYSA-N
XLogP4.37
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 11336923) is 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is Nc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is KDEGUYUJEUYQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-17(19,20)25-14-6-4-13(5-7-14)24-16-9-15(22-10-23-16)11-2-1-3-12(21)8-11/h1-10H,21H2,(H,22,23,24).
What are the key properties of 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 346.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 11336923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).