N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine

C20H13BrClF3N4 — CID 90178094

IUPACN-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine
SMILESCn1c(C(F)(F)F)c(-c2nccc(Nc3ccc(Br)cc3)n2)c2cc(Cl)ccc21
InChIInChI=1S/C20H13BrClF3N4/c1-29-15-7-4-12(22)10-14(15)17(18(29)20(23,24)25)19-26-9-8-16(28-19)27-13-5-2-11(21)3-6-13/h2-10H,1H3,(H,26,27,28)
InChIKeyQZUAJGIJUQCJFQ-UHFFFAOYSA-N
MW481.70 g/mol
LogP6.81
Rot. Bonds3

About N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine

N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine (PubChem CID 90178094) has the molecular formula C20H13BrClF3N4 and a molecular weight of 481.70 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine
PubChem CID90178094
Molecular FormulaC20H13BrClF3N4
Molecular Weight481.70 g/mol
Exact Mass480.00
IUPAC NameN-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine
SMILESCn1c(C(F)(F)F)c(-c2nccc(Nc3ccc(Br)cc3)n2)c2cc(Cl)ccc21
InChIInChI=1S/C20H13BrClF3N4/c1-29-15-7-4-12(22)10-14(15)17(18(29)20(23,24)25)19-26-9-8-16(28-19)27-13-5-2-11(21)3-6-13/h2-10H,1H3,(H,26,27,28)
InChIKeyQZUAJGIJUQCJFQ-UHFFFAOYSA-N
XLogP6.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]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 N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine (CID 90178094) is N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine is Cn1c(C(F)(F)F)c(-c2nccc(Nc3ccc(Br)cc3)n2)c2cc(Cl)ccc21.
What is the InChIKey of N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine?
The InChIKey is QZUAJGIJUQCJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClF3N4/c1-29-15-7-4-12(22)10-14(15)17(18(29)20(23,24)25)19-26-9-8-16(28-19)27-13-5-2-11(21)3-6-13/h2-10H,1H3,(H,26,27,28).
What are the key properties of N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine?
N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine has a molecular weight of 481.70 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 90178094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).