2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine

C19H16F4N4 — CID 134291387

IUPAC2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine
SMILESCc1ccc(C)c(/N=c2\nc(N)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C19H16F4N4/c1-10-3-4-11(2)16(5-10)25-19-26-18(24)15(22)9-27(19)8-12-6-13(20)17(23)14(21)7-12/h3-7,9H,8H2,1-2H3,(H2,24,25,26)
InChIKeyUHPOXZMUNNJJRN-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.92
Rot. Bonds3

About 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine

2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine (PubChem CID 134291387) has the molecular formula C19H16F4N4 and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine
PubChem CID134291387
Molecular FormulaC19H16F4N4
Molecular Weight376.36 g/mol
Exact Mass376.13
IUPAC Name2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine
SMILESCc1ccc(C)c(/N=c2\nc(N)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C19H16F4N4/c1-10-3-4-11(2)16(5-10)25-19-26-18(24)15(22)9-27(19)8-12-6-13(20)17(23)14(21)7-12/h3-7,9H,8H2,1-2H3,(H2,24,25,26)
InChIKeyUHPOXZMUNNJJRN-UHFFFAOYSA-N
XLogP3.92
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine (CID 134291387) is 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine is Cc1ccc(C)c(/N=c2\nc(N)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine?
The InChIKey is UHPOXZMUNNJJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4/c1-10-3-4-11(2)16(5-10)25-19-26-18(24)15(22)9-27(19)8-12-6-13(20)17(23)14(21)7-12/h3-7,9H,8H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine?
2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine has a molecular weight of 376.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)imino-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 134291387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).