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

C24H25F3N6O3 — CID 118050174

IUPACN-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)CC2)ccn1
InChIInChI=1S/C24H25F3N6O3/c1-34-21-14-17(6-9-28-21)32-10-7-16(8-11-32)30-23-29-15-20-22(31-23)33(12-13-35-20)18-4-2-3-5-19(18)36-24(25,26)27/h2-6,9,14-16H,7-8,10-13H2,1H3,(H,29,30,31)
InChIKeyCOUFGTNLBNJCIM-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.39
Rot. Bonds6

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

N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118050174) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118050174
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC NameN-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)CC2)ccn1
InChIInChI=1S/C24H25F3N6O3/c1-34-21-14-17(6-9-28-21)32-10-7-16(8-11-32)30-23-29-15-20-22(31-23)33(12-13-35-20)18-4-2-3-5-19(18)36-24(25,26)27/h2-6,9,14-16H,7-8,10-13H2,1H3,(H,29,30,31)
InChIKeyCOUFGTNLBNJCIM-UHFFFAOYSA-N
XLogP4.39
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118050174) is N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)CC2)ccn1.
What is the InChIKey of N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is COUFGTNLBNJCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-34-21-14-17(6-9-28-21)32-10-7-16(8-11-32)30-23-29-15-20-22(31-23)33(12-13-35-20)18-4-2-3-5-19(18)36-24(25,26)27/h2-6,9,14-16H,7-8,10-13H2,1H3,(H,29,30,31).
What are the key properties of N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 502.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118050174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).