8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C23H20F2N6O2 — CID 91755037

IUPAC8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2cc(F)cc(F)c2)CCO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H20F2N6O2/c1-14-12-30(13-27-14)19-4-3-17(10-20(19)32-2)28-23-26-11-21-22(29-23)31(5-6-33-21)18-8-15(24)7-16(25)9-18/h3-4,7-13H,5-6H2,1-2H3,(H,26,28,29)
InChIKeyLFEXNLJZUGBISB-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.53
Rot. Bonds5

About 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 91755037) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound Name8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID91755037
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2cc(F)cc(F)c2)CCO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H20F2N6O2/c1-14-12-30(13-27-14)19-4-3-17(10-20(19)32-2)28-23-26-11-21-22(29-23)31(5-6-33-21)18-8-15(24)7-16(25)9-18/h3-4,7-13H,5-6H2,1-2H3,(H,26,28,29)
InChIKeyLFEXNLJZUGBISB-UHFFFAOYSA-N
XLogP4.53
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 91755037) is 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(c2cc(F)cc(F)c2)CCO3)ccc1-n1cnc(C)c1.
What is the InChIKey of 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is LFEXNLJZUGBISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-14-12-30(13-27-14)19-4-3-17(10-20(19)32-2)28-23-26-11-21-22(29-23)31(5-6-33-21)18-8-15(24)7-16(25)9-18/h3-4,7-13H,5-6H2,1-2H3,(H,26,28,29).
What are the key properties of 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 450.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 91755037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).