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

C23H18F4N6O2 — CID 118051836

IUPACN-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCc1cn(-c2ccc(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)cc2F)cn1
InChIInChI=1S/C23H18F4N6O2/c1-14-12-32(13-29-14)17-7-6-15(10-16(17)24)30-22-28-11-20-21(31-22)33(8-9-34-20)18-4-2-3-5-19(18)35-23(25,26)27/h2-7,10-13H,8-9H2,1H3,(H,28,30,31)
InChIKeyVTGZWUVPIQUERV-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.28
Rot. Bonds5

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

N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118051836) has the molecular formula C23H18F4N6O2 and a molecular weight of 486.43 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118051836
Molecular FormulaC23H18F4N6O2
Molecular Weight486.43 g/mol
Exact Mass486.14
IUPAC NameN-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCc1cn(-c2ccc(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)cc2F)cn1
InChIInChI=1S/C23H18F4N6O2/c1-14-12-32(13-29-14)17-7-6-15(10-16(17)24)30-22-28-11-20-21(31-22)33(8-9-34-20)18-4-2-3-5-19(18)35-23(25,26)27/h2-7,10-13H,8-9H2,1H3,(H,28,30,31)
InChIKeyVTGZWUVPIQUERV-UHFFFAOYSA-N
XLogP5.28
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
6-(Benzimidazol-1-Yl)-N-[5-[3-(Dimethylamino)propoxy]pyridin-2-Yl]pyrimidin-4-Amine
CID 76871873
N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-pyridin-2-ylpyrimidin-2-amine
CID 14722195
4-(4-Benzyloxyanilino)-6-(N-methylimidazol-5-yl)pyrido[3,4-d]pyrimidine
CID 22112846
2-(4-benzyl-2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenylamino)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)ethanol
CID 46199584
N-(3-fluorophenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52940980
8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-(oxan-4-yl)purine-2,8-diamine
CID 57395802
6-(5-fluoro-6-methyl-pyridin-2-yl)-2-phenoxymethyl-7,8-dihydro-6H-imidazo[1,2-c]pyrimidin-5-one
CID 68290549
N-[4-[7-[(2R)-2-methylmorpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]pyrimidin-2-amine
CID 90443905
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
3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine
CID 91827633
4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 117887507

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118051836) is N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is Cc1cn(-c2ccc(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)cc2F)cn1.
What is the InChIKey of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is VTGZWUVPIQUERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O2/c1-14-12-32(13-29-14)17-7-6-15(10-16(17)24)30-22-28-11-20-21(31-22)33(8-9-34-20)18-4-2-3-5-19(18)35-23(25,26)27/h2-7,10-13H,8-9H2,1H3,(H,28,30,31).
What are the key properties of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 486.43 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118051836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).