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

C20H14F4N6 — CID 22643181

IUPAC6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
SMILESNc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H14F4N6/c21-11-3-1-10(2-4-11)16-8-14(25)13-7-12(5-6-15(13)28-16)27-18-9-17(20(22,23)24)29-19(26)30-18/h1-9H,(H2,25,28)(H3,26,27,29,30)
InChIKeyPAPXBDOITQEACL-UHFFFAOYSA-N
MW414.37 g/mol
LogP4.76
Rot. Bonds3

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

6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine (PubChem CID 22643181) has the molecular formula C20H14F4N6 and a molecular weight of 414.37 g/mol. Its IUPAC name is 6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
PubChem CID22643181
Molecular FormulaC20H14F4N6
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Name6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
SMILESNc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H14F4N6/c21-11-3-1-10(2-4-11)16-8-14(25)13-7-12(5-6-15(13)28-16)27-18-9-17(20(22,23)24)29-19(26)30-18/h1-9H,(H2,25,28)(H3,26,27,29,30)
InChIKeyPAPXBDOITQEACL-UHFFFAOYSA-N
XLogP4.76
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 54.76
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-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The IUPAC name of 6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine (CID 22643181) is 6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine.
What is the SMILES notation for 6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The canonical SMILES for 6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine is Nc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(C(F)(F)F)n1.
What is the InChIKey of 6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The InChIKey is PAPXBDOITQEACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6/c21-11-3-1-10(2-4-11)16-8-14(25)13-7-12(5-6-15(13)28-16)27-18-9-17(20(22,23)24)29-19(26)30-18/h1-9H,(H2,25,28)(H3,26,27,29,30).
What are the key properties of 6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
6-N-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine has a molecular weight of 414.37 g/mol, XLogP of 4.76, 3 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-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine is sourced from PubChem (CID 22643181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).