6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine

C20H14ClF3N6 — CID 19144804

IUPAC6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1Nc1cccc2cccnc12
InChIInChI=1S/C20H14ClF3N6/c21-14-7-6-12(9-13(14)20(22,23)24)29-18-16(25)19(28-10-27-18)30-15-5-1-3-11-4-2-8-26-17(11)15/h1-10H,25H2,(H2,27,28,29,30)
InChIKeySGCWCTPXBBFGOB-UHFFFAOYSA-N
MW430.82 g/mol
LogP5.77
Rot. Bonds4

About 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine

6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine (PubChem CID 19144804) has the molecular formula C20H14ClF3N6 and a molecular weight of 430.82 g/mol. Its IUPAC name is 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
PubChem CID19144804
Molecular FormulaC20H14ClF3N6
Molecular Weight430.82 g/mol
Exact Mass430.09
IUPAC Name6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1Nc1cccc2cccnc12
InChIInChI=1S/C20H14ClF3N6/c21-14-7-6-12(9-13(14)20(22,23)24)29-18-16(25)19(28-10-27-18)30-15-5-1-3-11-4-2-8-26-17(11)15/h1-10H,25H2,(H2,27,28,29,30)
InChIKeySGCWCTPXBBFGOB-UHFFFAOYSA-N
XLogP5.77
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.82
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(3-chloro-4-fluorophenyl)-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144805
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954
4-N-quinolin-8-yl-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19144821
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146769
6-chloro-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477599
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153044
6-N-(4-bromophenyl)-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144751
4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547312
methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19146267
N'-[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 19151977
6-N-naphthalen-1-yl-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144720
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139170

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine (CID 19144804) is 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1Nc1cccc2cccnc12.
What is the InChIKey of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine?
The InChIKey is SGCWCTPXBBFGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6/c21-14-7-6-12(9-13(14)20(22,23)24)29-18-16(25)19(28-10-27-18)30-15-5-1-3-11-4-2-8-26-17(11)15/h1-10H,25H2,(H2,27,28,29,30).
What are the key properties of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine?
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine has a molecular weight of 430.82 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19144804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).