N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine

C23H26F3N5O — CID 156537225

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OC(C)(C)CN3C
InChIInChI=1S/C23H26F3N5O/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-21-17-9-19-20(10-18(17)29-13(2)30-21)32-22(3,4)11-31(19)5/h6-10,12H,11,27H2,1-5H3,(H,28,29,30)/t12-/m1/s1
InChIKeyVHVBPONCBQFXQB-GFCCVEGCSA-N
MW445.49 g/mol
LogP5.32
Rot. Bonds3

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine (PubChem CID 156537225) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
PubChem CID156537225
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OC(C)(C)CN3C
InChIInChI=1S/C23H26F3N5O/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-21-17-9-19-20(10-18(17)29-13(2)30-21)32-22(3,4)11-31(19)5/h6-10,12H,11,27H2,1-5H3,(H,28,29,30)/t12-/m1/s1
InChIKeyVHVBPONCBQFXQB-GFCCVEGCSA-N
XLogP5.32
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one
CID 156537241
(7S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-14-methyl-5-(oxetan-3-yl)-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 175834467
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]ethanol
CID 156547605
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5,12-dimethyl-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 164562255
1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone
CID 171346356
(3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 164562231
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[[(3S)-oxolan-3-yl]methyl]pyrimido[5,4-g][1,4]benzoxazin-7-one
CID 156548144
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine
CID 164873130
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155687026
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
CID 164550409
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine (CID 156537225) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OC(C)(C)CN3C.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine?
The InChIKey is VHVBPONCBQFXQB-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-21-17-9-19-20(10-18(17)29-13(2)30-21)32-22(3,4)11-31(19)5/h6-10,12H,11,27H2,1-5H3,(H,28,29,30)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine has a molecular weight of 445.49 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine is sourced from PubChem (CID 156537225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).