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

C19H19F3N6O2 — CID 118051925

IUPACN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H19F3N6O2/c1-12-9-28(11-24-12)14-4-3-13(7-15(14)29-2)25-18-23-8-16-17(26-18)27(5-6-30-16)10-19(20,21)22/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,25,26)
InChIKeyMMKFXFHSBXLOBQ-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.48
Rot. Bonds5

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

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118051925) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118051925
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H19F3N6O2/c1-12-9-28(11-24-12)14-4-3-13(7-15(14)29-2)25-18-23-8-16-17(26-18)27(5-6-30-16)10-19(20,21)22/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,25,26)
InChIKeyMMKFXFHSBXLOBQ-UHFFFAOYSA-N
XLogP3.48
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-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 N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118051925) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is MMKFXFHSBXLOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-12-9-28(11-24-12)14-4-3-13(7-15(14)29-2)25-18-23-8-16-17(26-18)27(5-6-30-16)10-19(20,21)22/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,25,26).
What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 420.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118051925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).