6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine

C18H16F4N6 — CID 126853599

IUPAC6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine
SMILESFc1ccc2ncnc(NC3CCN(c4cc(C(F)(F)F)ncn4)CC3)c2c1
InChIInChI=1S/C18H16F4N6/c19-11-1-2-14-13(7-11)17(26-9-23-14)27-12-3-5-28(6-4-12)16-8-15(18(20,21)22)24-10-25-16/h1-2,7-10,12H,3-6H2,(H,23,26,27)
InChIKeyMNJRXUNYIZBDBH-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.66
Rot. Bonds3

About 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine

6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine (PubChem CID 126853599) has the molecular formula C18H16F4N6 and a molecular weight of 392.36 g/mol. Its IUPAC name is 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine
PubChem CID126853599
Molecular FormulaC18H16F4N6
Molecular Weight392.36 g/mol
Exact Mass392.14
IUPAC Name6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine
SMILESFc1ccc2ncnc(NC3CCN(c4cc(C(F)(F)F)ncn4)CC3)c2c1
InChIInChI=1S/C18H16F4N6/c19-11-1-2-14-13(7-11)17(26-9-23-14)27-12-3-5-28(6-4-12)16-8-15(18(20,21)22)24-10-25-16/h1-2,7-10,12H,3-6H2,(H,23,26,27)
InChIKeyMNJRXUNYIZBDBH-UHFFFAOYSA-N
XLogP3.66
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine (CID 126853599) is 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine is Fc1ccc2ncnc(NC3CCN(c4cc(C(F)(F)F)ncn4)CC3)c2c1.
What is the InChIKey of 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine?
The InChIKey is MNJRXUNYIZBDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6/c19-11-1-2-14-13(7-11)17(26-9-23-14)27-12-3-5-28(6-4-12)16-8-15(18(20,21)22)24-10-25-16/h1-2,7-10,12H,3-6H2,(H,23,26,27).
What are the key properties of 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine?
6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine has a molecular weight of 392.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 126853599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).