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

C25H20F3N5O2 — CID 118056280

IUPACN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2cc(F)c(F)c(F)c2)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C25H20F3N5O2/c1-14-9-15(5-6-29-14)18-4-3-16(10-21(18)34-2)31-25-30-13-22-24(32-25)33(7-8-35-22)17-11-19(26)23(28)20(27)12-17/h3-6,9-13H,7-8H2,1-2H3,(H,30,31,32)
InChIKeyMZDUOIXUHGACEX-UHFFFAOYSA-N
MW479.46 g/mol
LogP5.55
Rot. Bonds5

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

N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118056280) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118056280
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2cc(F)c(F)c(F)c2)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C25H20F3N5O2/c1-14-9-15(5-6-29-14)18-4-3-16(10-21(18)34-2)31-25-30-13-22-24(32-25)33(7-8-35-22)17-11-19(26)23(28)20(27)12-17/h3-6,9-13H,7-8H2,1-2H3,(H,30,31,32)
InChIKeyMZDUOIXUHGACEX-UHFFFAOYSA-N
XLogP5.55
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118056280) is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(c2cc(F)c(F)c(F)c2)CCO3)ccc1-c1ccnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is MZDUOIXUHGACEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-14-9-15(5-6-29-14)18-4-3-16(10-21(18)34-2)31-25-30-13-22-24(32-25)33(7-8-35-22)17-11-19(26)23(28)20(27)12-17/h3-6,9-13H,7-8H2,1-2H3,(H,30,31,32).
What are the key properties of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 479.46 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118056280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).