6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine

C21H11ClF6N4 — CID 11374792

IUPAC6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
SMILESFc1cc(F)c(-c2c(Cl)nc(-c3nccc4ccccc34)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C21H11ClF6N4/c22-18-16(15-13(24)7-11(23)8-14(15)25)19(30-9-21(26,27)28)32-20(31-18)17-12-4-2-1-3-10(12)5-6-29-17/h1-8H,9H2,(H,30,31,32)
InChIKeyQBYHZMDVKBPHAA-UHFFFAOYSA-N
MW468.79 g/mol
LogP6.40
Rot. Bonds4

About 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine

6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine (PubChem CID 11374792) has the molecular formula C21H11ClF6N4 and a molecular weight of 468.79 g/mol. Its IUPAC name is 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
PubChem CID11374792
Molecular FormulaC21H11ClF6N4
Molecular Weight468.79 g/mol
Exact Mass468.06
IUPAC Name6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
SMILESFc1cc(F)c(-c2c(Cl)nc(-c3nccc4ccccc34)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C21H11ClF6N4/c22-18-16(15-13(24)7-11(23)8-14(15)25)19(30-9-21(26,27)28)32-20(31-18)17-12-4-2-1-3-10(12)5-6-29-17/h1-8H,9H2,(H,30,31,32)
InChIKeyQBYHZMDVKBPHAA-UHFFFAOYSA-N
XLogP6.40
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.79
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine (CID 11374792) is 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine is Fc1cc(F)c(-c2c(Cl)nc(-c3nccc4ccccc34)nc2NCC(F)(F)F)c(F)c1.
What is the InChIKey of 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine?
The InChIKey is QBYHZMDVKBPHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF6N4/c22-18-16(15-13(24)7-11(23)8-14(15)25)19(30-9-21(26,27)28)32-20(31-18)17-12-4-2-1-3-10(12)5-6-29-17/h1-8H,9H2,(H,30,31,32).
What are the key properties of 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine?
6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine has a molecular weight of 468.79 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 11374792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).