2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine

C23H20F3N5 — CID 123263522

IUPAC2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C23H20F3N5/c1-13(15-5-4-6-16(7-15)18-11-27-31(3)12-18)28-22-10-21(29-14(2)30-22)17-8-19(24)23(26)20(25)9-17/h4-13H,1-3H3,(H,28,29,30)
InChIKeyVDXPKGOCQTTYDS-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.44
Rot. Bonds5

About 2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine

2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine (PubChem CID 123263522) has the molecular formula C23H20F3N5 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine
PubChem CID123263522
Molecular FormulaC23H20F3N5
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC Name2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C23H20F3N5/c1-13(15-5-4-6-16(7-15)18-11-27-31(3)12-18)28-22-10-21(29-14(2)30-22)17-8-19(24)23(26)20(25)9-17/h4-13H,1-3H3,(H,28,29,30)
InChIKeyVDXPKGOCQTTYDS-UHFFFAOYSA-N
XLogP5.44
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine (CID 123263522) is 2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The InChIKey is VDXPKGOCQTTYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5/c1-13(15-5-4-6-16(7-15)18-11-27-31(3)12-18)28-22-10-21(29-14(2)30-22)17-8-19(24)23(26)20(25)9-17/h4-13H,1-3H3,(H,28,29,30).
What are the key properties of 2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine has a molecular weight of 423.44 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 123263522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).