6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine

C26H18ClF3N6 — CID 22643151

IUPAC6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine
SMILESNc1nc(Nc2ccc3nc(-c4ccc(C(F)(F)F)cc4)cc(N)c3c2)cc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C26H18ClF3N6/c27-17-3-1-2-15(10-17)23-13-24(36-25(32)35-23)33-18-8-9-21-19(11-18)20(31)12-22(34-21)14-4-6-16(7-5-14)26(28,29)30/h1-13H,(H2,31,34)(H3,32,33,35,36)
InChIKeyIQLYPZYSQPHPIZ-UHFFFAOYSA-N
MW506.92 g/mol
LogP6.94
Rot. Bonds4

About 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine

6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine (PubChem CID 22643151) has the molecular formula C26H18ClF3N6 and a molecular weight of 506.92 g/mol. Its IUPAC name is 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine
PubChem CID22643151
Molecular FormulaC26H18ClF3N6
Molecular Weight506.92 g/mol
Exact Mass506.12
IUPAC Name6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine
SMILESNc1nc(Nc2ccc3nc(-c4ccc(C(F)(F)F)cc4)cc(N)c3c2)cc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C26H18ClF3N6/c27-17-3-1-2-15(10-17)23-13-24(36-25(32)35-23)33-18-8-9-21-19(11-18)20(31)12-22(34-21)14-4-6-16(7-5-14)26(28,29)30/h1-13H,(H2,31,34)(H3,32,33,35,36)
InChIKeyIQLYPZYSQPHPIZ-UHFFFAOYSA-N
XLogP6.94
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine?
The IUPAC name of 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine (CID 22643151) is 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine.
What is the SMILES notation for 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine?
The canonical SMILES for 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine is Nc1nc(Nc2ccc3nc(-c4ccc(C(F)(F)F)cc4)cc(N)c3c2)cc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine?
The InChIKey is IQLYPZYSQPHPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N6/c27-17-3-1-2-15(10-17)23-13-24(36-25(32)35-23)33-18-8-9-21-19(11-18)20(31)12-22(34-21)14-4-6-16(7-5-14)26(28,29)30/h1-13H,(H2,31,34)(H3,32,33,35,36).
What are the key properties of 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine?
6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine has a molecular weight of 506.92 g/mol, XLogP of 6.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-[4-(trifluoromethyl)phenyl]quinoline-4,6-diamine is sourced from PubChem (CID 22643151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).