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

C20H18F4N4 — CID 155613360

IUPACN-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine
SMILESC/N=c1/nc(Nc2cc(C)ccc2C)n(Cc2cc(F)c(F)c(F)c2)cc1F
InChIInChI=1S/C20H18F4N4/c1-11-4-5-12(2)17(6-11)26-20-27-19(25-3)16(23)10-28(20)9-13-7-14(21)18(24)15(22)8-13/h4-8,10H,9H2,1-3H3,(H,25,26,27)
InChIKeyCGAKBSXTGYQOKL-UHFFFAOYSA-N
MW390.38 g/mol
LogP4.38
Rot. Bonds4

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

N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine (PubChem CID 155613360) has the molecular formula C20H18F4N4 and a molecular weight of 390.38 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine
PubChem CID155613360
Molecular FormulaC20H18F4N4
Molecular Weight390.38 g/mol
Exact Mass390.15
IUPAC NameN-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine
SMILESC/N=c1/nc(Nc2cc(C)ccc2C)n(Cc2cc(F)c(F)c(F)c2)cc1F
InChIInChI=1S/C20H18F4N4/c1-11-4-5-12(2)17(6-11)26-20-27-19(25-3)16(23)10-28(20)9-13-7-14(21)18(24)15(22)8-13/h4-8,10H,9H2,1-3H3,(H,25,26,27)
InChIKeyCGAKBSXTGYQOKL-UHFFFAOYSA-N
XLogP4.38
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 54.38
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 N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine (CID 155613360) is N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine is C/N=c1/nc(Nc2cc(C)ccc2C)n(Cc2cc(F)c(F)c(F)c2)cc1F.
What is the InChIKey of N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine?
The InChIKey is CGAKBSXTGYQOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4/c1-11-4-5-12(2)17(6-11)26-20-27-19(25-3)16(23)10-28(20)9-13-7-14(21)18(24)15(22)8-13/h4-8,10H,9H2,1-3H3,(H,25,26,27).
What are the key properties of N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine?
N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine has a molecular weight of 390.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-5-fluoro-4-methylimino-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 155613360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).