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

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Related Compounds

N-(3-bromophenyl)-9-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 5328393
4-(5-chloro-1H-indol-3-yl)pyrimidin-2-amine
CID 16751569
8-bromo-N-(2-chloro-6-methylphenyl)imidazo[1,5-a]quinoxalin-4-amine
CID 21994605
7-bromo-N-(2-chloro-6-methylphenyl)imidazo[1,5-a]quinoxalin-4-amine
CID 21994778
5-(3-Chlorophenyl)-7-phenyl-4-aminopyrrolo[2,3-d]pyrimidine
CID 44385080
5-chloro-3-[2-(5-chloro-1H-indol-3-yl)pyrimidin-5-yl]-1H-indole
CID 54579407
N'-(2-chloro-6-methylindolo[2,3-b]quinolin-11-yl)propane-1,3-diamine
CID 70694712
N'-(2-chloro-6-methylindolo[2,3-b]quinolin-11-yl)butane-1,4-diamine
CID 70696763
N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-9H-pyrimido[4,5-b]indol-4-amine
CID 5328394
N-(6-chloro-9H-pyrido[2,3-b]indol-4-yl)-N',N'-diethylethane-1,2-diamine
CID 44523225
N-butyl-6-chloro-9H-pyrido[2,3-b]indol-4-amine
CID 44580682
N-(4-chlorophenyl)-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-amine
CID 56659517

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).