6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine

C13H11ClF3N3 — CID 63730185

IUPAC6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCC(C)c1c(Cl)ncnc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H11ClF3N3/c1-6(2)10-12(14)18-5-19-13(10)20-7-3-8(15)11(17)9(16)4-7/h3-6H,1-2H3,(H,18,19,20)
InChIKeyMDLFERJGERKSEL-UHFFFAOYSA-N
MW301.70 g/mol
LogP4.41
Rot. Bonds3

About 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine

6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine (PubChem CID 63730185) has the molecular formula C13H11ClF3N3 and a molecular weight of 301.70 g/mol. Its IUPAC name is 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
PubChem CID63730185
Molecular FormulaC13H11ClF3N3
Molecular Weight301.70 g/mol
Exact Mass301.06
IUPAC Name6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCC(C)c1c(Cl)ncnc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H11ClF3N3/c1-6(2)10-12(14)18-5-19-13(10)20-7-3-8(15)11(17)9(16)4-7/h3-6H,1-2H3,(H,18,19,20)
InChIKeyMDLFERJGERKSEL-UHFFFAOYSA-N
XLogP4.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)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-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine (CID 63730185) is 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine is CC(C)c1c(Cl)ncnc1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The InChIKey is MDLFERJGERKSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3/c1-6(2)10-12(14)18-5-19-13(10)20-7-3-8(15)11(17)9(16)4-7/h3-6H,1-2H3,(H,18,19,20).
What are the key properties of 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine has a molecular weight of 301.70 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-propan-2-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 63730185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).