6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C21H16F3N5O — CID 42635642

IUPAC6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(Nc2cc(-c3cnn(Cc4ccccc4)c3)ncn2)cc1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)30-18-8-6-17(7-9-18)28-20-10-19(25-14-26-20)16-11-27-29(13-16)12-15-4-2-1-3-5-15/h1-11,13-14H,12H2,(H,25,26,28)
InChIKeyRUDZVRRHBGESJG-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.03
Rot. Bonds6

About 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 42635642) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID42635642
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(Nc2cc(-c3cnn(Cc4ccccc4)c3)ncn2)cc1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)30-18-8-6-17(7-9-18)28-20-10-19(25-14-26-20)16-11-27-29(13-16)12-15-4-2-1-3-5-15/h1-11,13-14H,12H2,(H,25,26,28)
InChIKeyRUDZVRRHBGESJG-UHFFFAOYSA-N
XLogP5.03
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 42635642) is 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is FC(F)(F)Oc1ccc(Nc2cc(-c3cnn(Cc4ccccc4)c3)ncn2)cc1.
What is the InChIKey of 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is RUDZVRRHBGESJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)30-18-8-6-17(7-9-18)28-20-10-19(25-14-26-20)16-11-27-29(13-16)12-15-4-2-1-3-5-15/h1-11,13-14H,12H2,(H,25,26,28).
What are the key properties of 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 411.39 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 42635642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).