8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C24H24F4N6O2 — CID 118055008

IUPAC8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3C(F)(F)F)CCO4)CC2)ccn1
InChIInChI=1S/C24H24F4N6O2/c1-35-21-13-17(4-7-29-21)33-8-5-16(6-9-33)31-23-30-14-20-22(32-23)34(10-11-36-20)19-3-2-15(25)12-18(19)24(26,27)28/h2-4,7,12-14,16H,5-6,8-11H2,1H3,(H,30,31,32)
InChIKeyKZQHKMKBAZNTMD-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.65
Rot. Bonds5

About 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118055008) has the molecular formula C24H24F4N6O2 and a molecular weight of 504.49 g/mol. Its IUPAC name is 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound Name8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118055008
Molecular FormulaC24H24F4N6O2
Molecular Weight504.49 g/mol
Exact Mass504.19
IUPAC Name8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3C(F)(F)F)CCO4)CC2)ccn1
InChIInChI=1S/C24H24F4N6O2/c1-35-21-13-17(4-7-29-21)33-8-5-16(6-9-33)31-23-30-14-20-22(32-23)34(10-11-36-20)19-3-2-15(25)12-18(19)24(26,27)28/h2-4,7,12-14,16H,5-6,8-11H2,1H3,(H,30,31,32)
InChIKeyKZQHKMKBAZNTMD-UHFFFAOYSA-N
XLogP4.65
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118055008) is 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3C(F)(F)F)CCO4)CC2)ccn1.
What is the InChIKey of 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is KZQHKMKBAZNTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O2/c1-35-21-13-17(4-7-29-21)33-8-5-16(6-9-33)31-23-30-14-20-22(32-23)34(10-11-36-20)19-3-2-15(25)12-18(19)24(26,27)28/h2-4,7,12-14,16H,5-6,8-11H2,1H3,(H,30,31,32).
What are the key properties of 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 504.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118055008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).