N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C23H23F3N6O2 — CID 118055019

IUPACN-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1
InChIInChI=1S/C23H23F3N6O2/c1-33-20-12-15(2-5-27-20)31-6-3-14(4-7-31)29-23-28-13-19-22(30-23)32(8-9-34-19)16-10-17(24)21(26)18(25)11-16/h2,5,10-14H,3-4,6-9H2,1H3,(H,28,29,30)
InChIKeyGVEQSOCEVMIXQZ-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.91
Rot. Bonds5

About N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118055019) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118055019
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC NameN-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1
InChIInChI=1S/C23H23F3N6O2/c1-33-20-12-15(2-5-27-20)31-6-3-14(4-7-31)29-23-28-13-19-22(30-23)32(8-9-34-19)16-10-17(24)21(26)18(25)11-16/h2,5,10-14H,3-4,6-9H2,1H3,(H,28,29,30)
InChIKeyGVEQSOCEVMIXQZ-UHFFFAOYSA-N
XLogP3.91
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-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-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118055019) is N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-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-(3,4,5-trifluorophenyl)-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-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1.
What is the InChIKey of N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is GVEQSOCEVMIXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-33-20-12-15(2-5-27-20)31-6-3-14(4-7-31)29-23-28-13-19-22(30-23)32(8-9-34-19)16-10-17(24)21(26)18(25)11-16/h2,5,10-14H,3-4,6-9H2,1H3,(H,28,29,30).
What are the key properties of N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 472.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118055019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).